benzenesulfonic acid

C6H6O3S — CID 7371

IUPACbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
InChIKeySRSXLGNVWSONIS-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.93
Rot. Bonds1

About benzenesulfonic acid

benzenesulfonic acid (PubChem CID 7371) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is benzenesulfonic acid.

Molecular Properties

Compound Namebenzenesulfonic acid
PubChem CID7371
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Namebenzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
InChIKeySRSXLGNVWSONIS-UHFFFAOYSA-N
XLogP0.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.93
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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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid?
The IUPAC name of benzenesulfonic acid (CID 7371) is benzenesulfonic acid.
What is the SMILES notation for benzenesulfonic acid?
The canonical SMILES for benzenesulfonic acid is O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid?
The InChIKey is SRSXLGNVWSONIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid?
benzenesulfonic acid has a molecular weight of 158.18 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid is sourced from PubChem (CID 7371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).