(4-chlorophenyl) 4-chlorobenzenesulfonate

C12H8Cl2O3S — CID 6635

IUPAC(4-chlorophenyl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H
InChIKeyRZXLPPRPEOUENN-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.76
Rot. Bonds3

About (4-chlorophenyl) 4-chlorobenzenesulfonate

(4-chlorophenyl) 4-chlorobenzenesulfonate (PubChem CID 6635) has the molecular formula C12H8Cl2O3S and a molecular weight of 303.17 g/mol. Its IUPAC name is (4-chlorophenyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-chlorobenzenesulfonate
PubChem CID6635
Molecular FormulaC12H8Cl2O3S
Molecular Weight303.17 g/mol
Exact Mass301.96
IUPAC Name(4-chlorophenyl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H
InChIKeyRZXLPPRPEOUENN-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Genite
CID 7327
Fenson
CID 6636
4-(4-Chlorobenzenesulfonyl)phenol
CID 343801
4-Chloro-benzenesulfonic acid phenyl ester
CID 219955
4-Chloro-benzenesulfonic acid 2-chloro-phenyl ester
CID 4301399
Benzenesulfonic acid, phenyl ester
CID 78064
4-Chloro-benzenesulfonic acid 2,4-dichloro-phenyl ester
CID 245835
3,4-Dichlorobenzenesulfonic acid, phenyl ester
CID 219951
4-Chlorophenyl 4-methylbenzenesulfonate
CID 221507
2,3-Dichlorophenyl benzenesulfonate
CID 1818614
4-Chloro-benzenesulfonic acid 4-bromo-phenyl ester
CID 221257
4-(4-Chlorophenoxy)benzene-1-sulfonyl chloride
CID 2757750

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-chlorobenzenesulfonate?
The IUPAC name of (4-chlorophenyl) 4-chlorobenzenesulfonate (CID 6635) is (4-chlorophenyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (4-chlorophenyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (4-chlorophenyl) 4-chlorobenzenesulfonate is O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 4-chlorobenzenesulfonate?
The InChIKey is RZXLPPRPEOUENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H.
What are the key properties of (4-chlorophenyl) 4-chlorobenzenesulfonate?
(4-chlorophenyl) 4-chlorobenzenesulfonate has a molecular weight of 303.17 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 6635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).