2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid

C13H16O4S — CID 117424606

IUPAC2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid
SMILESCS(=O)(=O)Cc1cccc(C2(CC(=O)O)CC2)c1
InChIInChI=1S/C13H16O4S/c1-18(16,17)9-10-3-2-4-11(7-10)13(5-6-13)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)
InChIKeyKZLGWCJVBLOMTK-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.74
Rot. Bonds5

About 2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid

2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid (PubChem CID 117424606) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid
PubChem CID117424606
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid
SMILESCS(=O)(=O)Cc1cccc(C2(CC(=O)O)CC2)c1
InChIInChI=1S/C13H16O4S/c1-18(16,17)9-10-3-2-4-11(7-10)13(5-6-13)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)
InChIKeyKZLGWCJVBLOMTK-UHFFFAOYSA-N
XLogP1.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107682
ethane;2-[1-(3-methylphenyl)cyclopropyl]acetic acid
CID 170751280
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
1-[3-(methylsulfonylmethyl)phenyl]cyclopentan-1-amine
CID 117386737
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
2-[1-[3-(4-methylcyclohexyl)phenyl]cyclopropyl]acetic acid
CID 117434022
2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid
CID 117428980
2-[1-(4-bromo-3-methylphenyl)cyclopropyl]acetic acid
CID 84808527
3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-2-methylpropanoic acid
CID 115112846
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
2-[3-(methylsulfonylmethyl)phenyl]ethanol
CID 117305725

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid (CID 117424606) is 2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid is CS(=O)(=O)Cc1cccc(C2(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid?
The InChIKey is KZLGWCJVBLOMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-18(16,17)9-10-3-2-4-11(7-10)13(5-6-13)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15).
What are the key properties of 2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid?
2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid has a molecular weight of 268.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117424606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).