2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid

C12H14O5S — CID 117428980

IUPAC2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid
SMILESCS(=O)(=O)Oc1ccc(C2(CC(=O)O)CC2)cc1
InChIInChI=1S/C12H14O5S/c1-18(15,16)17-10-4-2-9(3-5-10)12(6-7-12)8-11(13)14/h2-5H,6-8H2,1H3,(H,13,14)
InChIKeyLMTCOLKPCWNNCW-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.53
Rot. Bonds5

About 2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid

2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid (PubChem CID 117428980) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid
PubChem CID117428980
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid
SMILESCS(=O)(=O)Oc1ccc(C2(CC(=O)O)CC2)cc1
InChIInChI=1S/C12H14O5S/c1-18(15,16)17-10-4-2-9(3-5-10)12(6-7-12)8-11(13)14/h2-5H,6-8H2,1H3,(H,13,14)
InChIKeyLMTCOLKPCWNNCW-UHFFFAOYSA-N
XLogP1.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
[4-[1-(aminomethyl)cyclobutyl]phenyl] methanesulfonate
CID 117391535
1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid
CID 117480882
2-[1-[4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 84787396
2-[1-[4-(2-methoxypropan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117373943
2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid
CID 117424606
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
2-[1-[4-(1-methylpiperidin-3-yl)oxyphenyl]cyclopropyl]acetic acid
CID 117467649
2-[1-(4-aminophenyl)cyclopentyl]acetic acid
CID 21077926
2-[1-(4-aminophenyl)cyclobutyl]acetic acid
CID 21077925
2-[1-[4-(1-methylazetidin-3-yl)phenyl]cyclopropyl]acetic acid
CID 117365326
2-[1-(4-bromo-3-methylphenyl)cyclopropyl]acetic acid
CID 84808527

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid (CID 117428980) is 2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid is CS(=O)(=O)Oc1ccc(C2(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid?
The InChIKey is LMTCOLKPCWNNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-18(15,16)17-10-4-2-9(3-5-10)12(6-7-12)8-11(13)14/h2-5H,6-8H2,1H3,(H,13,14).
What are the key properties of 2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid?
2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid has a molecular weight of 270.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylsulfonyloxyphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117428980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).