(1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

C12H14O5S — CID 124747451

IUPAC(1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@H](C(=O)O)[C@H]2S(C)(=O)=O)cc1
InChIInChI=1S/C12H14O5S/c1-17-8-5-3-7(4-6-8)9-10(12(13)14)11(9)18(2,15)16/h3-6,9-11H,1-2H3,(H,13,14)/t9-,10+,11+/m1/s1
InChIKeyRURCMSYKQOWKGP-VWYCJHECSA-N
MW270.31 g/mol
LogP0.91
Rot. Bonds4

About (1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

(1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124747451) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is (1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124747451
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name(1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@H](C(=O)O)[C@H]2S(C)(=O)=O)cc1
InChIInChI=1S/C12H14O5S/c1-17-8-5-3-7(4-6-8)9-10(12(13)14)11(9)18(2,15)16/h3-6,9-11H,1-2H3,(H,13,14)/t9-,10+,11+/m1/s1
InChIKeyRURCMSYKQOWKGP-VWYCJHECSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 124858498
(1R,2S,3S)-1-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858964
[(1R,2S,3S)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124745204
2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 102569327
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858405
1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18427662
4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84809134
1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767377
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid
CID 18961071

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 124747451) is (1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is COc1ccc([C@@H]2[C@H](C(=O)O)[C@H]2S(C)(=O)=O)cc1.
What is the InChIKey of (1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is RURCMSYKQOWKGP-VWYCJHECSA-N. The full InChI is InChI=1S/C12H14O5S/c1-17-8-5-3-7(4-6-8)9-10(12(13)14)11(9)18(2,15)16/h3-6,9-11H,1-2H3,(H,13,14)/t9-,10+,11+/m1/s1.
What are the key properties of (1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
(1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124747451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).