1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

C12H14O5S — CID 117428983

IUPAC1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CC2)c1S(C)(=O)=O
InChIInChI=1S/C12H14O5S/c1-17-9-5-3-4-8(10(9)18(2,15)16)12(6-7-12)11(13)14/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKeyVFPMKBKTQLQKTH-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.21
Rot. Bonds4

About 1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117428983) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117428983
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CC2)c1S(C)(=O)=O
InChIInChI=1S/C12H14O5S/c1-17-9-5-3-4-8(10(9)18(2,15)16)12(6-7-12)11(13)14/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKeyVFPMKBKTQLQKTH-UHFFFAOYSA-N
XLogP1.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117484073
1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117497681
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117393640
1-(7-methoxy-3-methyl-1H-indol-2-yl)cyclobutane-1-carboxylic acid
CID 82665632
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117457679
1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid
CID 117433459
1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383748
methyl 1-(2,3-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 105497539
1-(2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 84787409

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (CID 117428983) is 1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is COc1cccc(C2(C(=O)O)CC2)c1S(C)(=O)=O.
What is the InChIKey of 1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is VFPMKBKTQLQKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-17-9-5-3-4-8(10(9)18(2,15)16)12(6-7-12)11(13)14/h3-5H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117428983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).