2-(3-butyl-5-methylsulfonylphenyl)acetic acid

C13H18O4S — CID 143144597

IUPAC2-(3-butyl-5-methylsulfonylphenyl)acetic acid
SMILESCCCCc1cc(CC(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18O4S/c1-3-4-5-10-6-11(9-13(14)15)8-12(7-10)18(2,16)17/h6-8H,3-5,9H2,1-2H3,(H,14,15)
InChIKeyHJHKZPANVQDBBP-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.06
Rot. Bonds6

About 2-(3-butyl-5-methylsulfonylphenyl)acetic acid

2-(3-butyl-5-methylsulfonylphenyl)acetic acid (PubChem CID 143144597) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(3-butyl-5-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-butyl-5-methylsulfonylphenyl)acetic acid
PubChem CID143144597
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-(3-butyl-5-methylsulfonylphenyl)acetic acid
SMILESCCCCc1cc(CC(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18O4S/c1-3-4-5-10-6-11(9-13(14)15)8-12(7-10)18(2,16)17/h6-8H,3-5,9H2,1-2H3,(H,14,15)
InChIKeyHJHKZPANVQDBBP-UHFFFAOYSA-N
XLogP2.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-5-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(3-butyl-5-methylsulfonylphenyl)acetic acid (CID 143144597) is 2-(3-butyl-5-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(3-butyl-5-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(3-butyl-5-methylsulfonylphenyl)acetic acid is CCCCc1cc(CC(=O)O)cc(S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-butyl-5-methylsulfonylphenyl)acetic acid?
The InChIKey is HJHKZPANVQDBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-4-5-10-6-11(9-13(14)15)8-12(7-10)18(2,16)17/h6-8H,3-5,9H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-butyl-5-methylsulfonylphenyl)acetic acid?
2-(3-butyl-5-methylsulfonylphenyl)acetic acid has a molecular weight of 270.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-5-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 143144597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).