4-(3-methyl-2-sulfobutyl)benzoic acid

C12H16O5S — CID 151392441

IUPAC4-(3-methyl-2-sulfobutyl)benzoic acid
SMILESCC(C)C(Cc1ccc(C(=O)O)cc1)S(=O)(=O)O
InChIInChI=1S/C12H16O5S/c1-8(2)11(18(15,16)17)7-9-3-5-10(6-4-9)12(13)14/h3-6,8,11H,7H2,1-2H3,(H,13,14)(H,15,16,17)
InChIKeyOUSORKDBWHTTBS-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.84
Rot. Bonds5

About 4-(3-methyl-2-sulfobutyl)benzoic acid

4-(3-methyl-2-sulfobutyl)benzoic acid (PubChem CID 151392441) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-(3-methyl-2-sulfobutyl)benzoic acid.

Molecular Properties

Compound Name4-(3-methyl-2-sulfobutyl)benzoic acid
PubChem CID151392441
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name4-(3-methyl-2-sulfobutyl)benzoic acid
SMILESCC(C)C(Cc1ccc(C(=O)O)cc1)S(=O)(=O)O
InChIInChI=1S/C12H16O5S/c1-8(2)11(18(15,16)17)7-9-3-5-10(6-4-9)12(13)14/h3-6,8,11H,7H2,1-2H3,(H,13,14)(H,15,16,17)
InChIKeyOUSORKDBWHTTBS-UHFFFAOYSA-N
XLogP1.84
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.84
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

4-(2-chloro-2-dimethylsilylethyl)benzoic acid
CID 174617054
4-(2-chlorobutyl)benzoic acid
CID 82161732
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
4-(2-hydroxypropylsulfonylmethyl)benzoic acid
CID 66878090
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
ethane-1,1-diol;terephthalic acid
CID 68971815
4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid
CID 107746214
4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
CID 79253818
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-sulfobutyl)benzoic acid?
The IUPAC name of 4-(3-methyl-2-sulfobutyl)benzoic acid (CID 151392441) is 4-(3-methyl-2-sulfobutyl)benzoic acid.
What is the SMILES notation for 4-(3-methyl-2-sulfobutyl)benzoic acid?
The canonical SMILES for 4-(3-methyl-2-sulfobutyl)benzoic acid is CC(C)C(Cc1ccc(C(=O)O)cc1)S(=O)(=O)O.
What is the InChIKey of 4-(3-methyl-2-sulfobutyl)benzoic acid?
The InChIKey is OUSORKDBWHTTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-8(2)11(18(15,16)17)7-9-3-5-10(6-4-9)12(13)14/h3-6,8,11H,7H2,1-2H3,(H,13,14)(H,15,16,17).
What are the key properties of 4-(3-methyl-2-sulfobutyl)benzoic acid?
4-(3-methyl-2-sulfobutyl)benzoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-sulfobutyl)benzoic acid is sourced from PubChem (CID 151392441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).