2-(2-butoxyphenyl)sulfonylacetic acid

C12H16O5S — CID 151568979

IUPAC2-(2-butoxyphenyl)sulfonylacetic acid
SMILESCCCCOc1ccccc1S(=O)(=O)CC(=O)O
InChIInChI=1S/C12H16O5S/c1-2-3-8-17-10-6-4-5-7-11(10)18(15,16)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKeyQEAQPTGUMJGXFW-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.72
Rot. Bonds7

About 2-(2-butoxyphenyl)sulfonylacetic acid

2-(2-butoxyphenyl)sulfonylacetic acid (PubChem CID 151568979) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-(2-butoxyphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(2-butoxyphenyl)sulfonylacetic acid
PubChem CID151568979
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-(2-butoxyphenyl)sulfonylacetic acid
SMILESCCCCOc1ccccc1S(=O)(=O)CC(=O)O
InChIInChI=1S/C12H16O5S/c1-2-3-8-17-10-6-4-5-7-11(10)18(15,16)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKeyQEAQPTGUMJGXFW-UHFFFAOYSA-N
XLogP1.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyphenyl)sulfonylacetic acid?
The IUPAC name of 2-(2-butoxyphenyl)sulfonylacetic acid (CID 151568979) is 2-(2-butoxyphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(2-butoxyphenyl)sulfonylacetic acid?
The canonical SMILES for 2-(2-butoxyphenyl)sulfonylacetic acid is CCCCOc1ccccc1S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-(2-butoxyphenyl)sulfonylacetic acid?
The InChIKey is QEAQPTGUMJGXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-2-3-8-17-10-6-4-5-7-11(10)18(15,16)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14).
What are the key properties of 2-(2-butoxyphenyl)sulfonylacetic acid?
2-(2-butoxyphenyl)sulfonylacetic acid has a molecular weight of 272.32 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyphenyl)sulfonylacetic acid is sourced from PubChem (CID 151568979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).