3-butylsulfonylbenzoic acid

C11H14O4S — CID 43140519

IUPAC3-butylsulfonylbenzoic acid
SMILESCCCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H14O4S/c1-2-3-7-16(14,15)10-6-4-5-9(8-10)11(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13)
InChIKeyAXVVGKBNEZFTRX-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.96
Rot. Bonds5

About 3-butylsulfonylbenzoic acid

3-butylsulfonylbenzoic acid (PubChem CID 43140519) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-butylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-butylsulfonylbenzoic acid
PubChem CID43140519
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-butylsulfonylbenzoic acid
SMILESCCCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H14O4S/c1-2-3-7-16(14,15)10-6-4-5-9(8-10)11(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13)
InChIKeyAXVVGKBNEZFTRX-UHFFFAOYSA-N
XLogP1.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 107760827
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
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3-(propylsulfamoyl)benzoic acid
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CID 87378552
CID 87378552
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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfonylbenzoic acid?
The IUPAC name of 3-butylsulfonylbenzoic acid (CID 43140519) is 3-butylsulfonylbenzoic acid.
What is the SMILES notation for 3-butylsulfonylbenzoic acid?
The canonical SMILES for 3-butylsulfonylbenzoic acid is CCCCS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-butylsulfonylbenzoic acid?
The InChIKey is AXVVGKBNEZFTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-2-3-7-16(14,15)10-6-4-5-9(8-10)11(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13).
What are the key properties of 3-butylsulfonylbenzoic acid?
3-butylsulfonylbenzoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonylbenzoic acid is sourced from PubChem (CID 43140519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).