benzenesulfonic acid;butan-1-ol

C10H16O4S — CID 174774031

IUPACbenzenesulfonic acid;butan-1-ol
SMILESCCCCO.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C4H10O/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-4-5/h1-5H,(H,7,8,9);5H,2-4H2,1H3
InChIKeyAEOFQSHCZTYUBD-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.71
Rot. Bonds3

About benzenesulfonic acid;butan-1-ol

benzenesulfonic acid;butan-1-ol (PubChem CID 174774031) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is benzenesulfonic acid;butan-1-ol.

Molecular Properties

Compound Namebenzenesulfonic acid;butan-1-ol
PubChem CID174774031
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namebenzenesulfonic acid;butan-1-ol
SMILESCCCCO.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C4H10O/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-4-5/h1-5H,(H,7,8,9);5H,2-4H2,1H3
InChIKeyAEOFQSHCZTYUBD-UHFFFAOYSA-N
XLogP1.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;butan-1-ol?
The IUPAC name of benzenesulfonic acid;butan-1-ol (CID 174774031) is benzenesulfonic acid;butan-1-ol.
What is the SMILES notation for benzenesulfonic acid;butan-1-ol?
The canonical SMILES for benzenesulfonic acid;butan-1-ol is CCCCO.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;butan-1-ol?
The InChIKey is AEOFQSHCZTYUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C4H10O/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-4-5/h1-5H,(H,7,8,9);5H,2-4H2,1H3.
What are the key properties of benzenesulfonic acid;butan-1-ol?
benzenesulfonic acid;butan-1-ol has a molecular weight of 232.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;butan-1-ol is sourced from PubChem (CID 174774031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).