benzenesulfonic acid

C12H12O6S2 — CID 87196622

IUPACbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/2C6H6O3S/c2*7-10(8,9)6-4-2-1-3-5-6/h2*1-5H,(H,7,8,9)
InChIKeyWWIWLTSSHDKOKO-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.87
Rot. Bonds2

About benzenesulfonic acid

benzenesulfonic acid (PubChem CID 87196622) has the molecular formula C12H12O6S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is benzenesulfonic acid.

Molecular Properties

Compound Namebenzenesulfonic acid
PubChem CID87196622
Molecular FormulaC12H12O6S2
Molecular Weight316.36 g/mol
Exact Mass316.01
IUPAC Namebenzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/2C6H6O3S/c2*7-10(8,9)6-4-2-1-3-5-6/h2*1-5H,(H,7,8,9)
InChIKeyWWIWLTSSHDKOKO-UHFFFAOYSA-N
XLogP1.87
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;manganese
CID 87184776
benzenesulfonic acid;silane
CID 175365915
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
disodium;benzenesulfonic acid;sulfate
CID 159561788
benzenesulfonic acid;formamide
CID 161208956
benzenesulfonic acid;phthalic acid
CID 175224750
benzenesulfonic acid;benzylbenzene
CID 18989090
acetic acid;benzenesulfonic acid;methanesulfonic acid
CID 23154555
benzenesulfonic acid;ethenamine
CID 175283513
calcium;azane;benzenesulfonate;benzenesulfonic acid
CID 173423986

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid?
The IUPAC name of benzenesulfonic acid (CID 87196622) is benzenesulfonic acid.
What is the SMILES notation for benzenesulfonic acid?
The canonical SMILES for benzenesulfonic acid is O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid?
The InChIKey is WWIWLTSSHDKOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O3S/c2*7-10(8,9)6-4-2-1-3-5-6/h2*1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid?
benzenesulfonic acid has a molecular weight of 316.36 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid is sourced from PubChem (CID 87196622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).