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Chemical Product CAS:13659-18-2Benzenesulfonic acid,3-chlorophenyl ester

CAS:13659-18-2
Benzenesulfonic acid,3-chlorophenyl ester

  • CAS No:

    13659-18-2
  • Name:

    Benzenesulfonic acid,3-chlorophenyl ester
  • Molecular Formula:

    C12H9 Cl O3 S
  • Molecular Weight:

    268.7161
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Benzenesulfonic acid,3-chlorophenyl ester ( CASNO:13659-18-2 )

Identification and Related Records
Name:
Benzenesulfonic acid,3-chlorophenyl ester
CAS Registry number:
13659-18-2
Iupac name:
phenyl 3-chlorobenzenesulfonate
Synonyms:
Benzenesulfonicacid, m-chlorophenyl ester (8CI)
Molecular Formula:
C12H9 Cl O3 S
Molecular Weight:
268.7161
Inchi:
InChI=1/C12H9ClO3S/c13-10-5-4-8-12(9-10)17(14,15)16-11-6-2-1-3-7-11/h1-9H
InChIKey:
GVCQCUCEMLXYFA-UHFFFAOYSA-N
Canonical SMILES:
C1=CC=C(C=C1)OS(=O)(=O)C2=CC(=CC=C2)Cl
Chemical and Physical Properties
Density:
1.377g/cm3
Boiling Point:
411.4°Cat760mmHg
Vapour:
1.34E-06mmHg at 25°C
Refractive Index:
1.601
Flash Point:
202.6°C
Computed Properties:
Molecular Weight:268.71606 [g/mol]
Molecular Formula:C12H9ClO3S
XLogP3:3.7
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:267.996093
MonoIsotopic Mass:267.996093
Topological Polar Surface Area:51.8
Heavy Atom Count:17
Formal Charge:0
Complexity:330
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:8
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