4-chlorobenzenesulfonic acid

C6H5ClO3S — CID 7400

IUPAC4-chlorobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKeyRJWBTWIBUIGANW-UHFFFAOYSA-N
MW192.62 g/mol
LogP1.59
Rot. Bonds1

About 4-chlorobenzenesulfonic acid

4-chlorobenzenesulfonic acid (PubChem CID 7400) has the molecular formula C6H5ClO3S and a molecular weight of 192.62 g/mol. Its IUPAC name is 4-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-chlorobenzenesulfonic acid
PubChem CID7400
Molecular FormulaC6H5ClO3S
Molecular Weight192.62 g/mol
Exact Mass191.96
IUPAC Name4-chlorobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKeyRJWBTWIBUIGANW-UHFFFAOYSA-N
XLogP1.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.62
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-Chlorobenzenesulfonamide
CID 66824
2-Chlorobenzenesulfonamide
CID 81410
1-Chloro-4-(methylsulfonyl)benzene
CID 7395
Benzenesulfonyl fluoride, p-chloro-
CID 94992
4-Chlorobenzenesulfonyl chloride
CID 7398
4-Chlorobenzenesulfinic acid
CID 66847
3-Chlorobenzenesulfonamide
CID 519377
2-Chlorobenzenesulfonyl chloride
CID 76187
Sodium 4-chlorobenzenesulfinate
CID 23664783
Benzenesulfonyl chloride, 2,4-dichloro-
CID 204419
Sodium p-chlorobenzenesulfonate
CID 517331
1-Chloro-4-(ethenylsulfonyl)benzene
CID 21703

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfonic acid?
The IUPAC name of 4-chlorobenzenesulfonic acid (CID 7400) is 4-chlorobenzenesulfonic acid.
What is the SMILES notation for 4-chlorobenzenesulfonic acid?
The canonical SMILES for 4-chlorobenzenesulfonic acid is O=S(=O)(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfonic acid?
The InChIKey is RJWBTWIBUIGANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10).
What are the key properties of 4-chlorobenzenesulfonic acid?
4-chlorobenzenesulfonic acid has a molecular weight of 192.62 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonic acid is sourced from PubChem (CID 7400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).