(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid

C13H16O5S — CID 124858498

IUPAC(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C13H16O5S/c1-3-19(16,17)12-10(11(12)13(14)15)8-4-6-9(18-2)7-5-8/h4-7,10-12H,3H2,1-2H3,(H,14,15)/t10-,11-,12+/m1/s1
InChIKeyPBCDZGYGBDQEOZ-UTUOFQBUSA-N
MW284.33 g/mol
LogP1.30
Rot. Bonds5

About (1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid

(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 124858498) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is (1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID124858498
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C13H16O5S/c1-3-19(16,17)12-10(11(12)13(14)15)8-4-6-9(18-2)7-5-8/h4-7,10-12H,3H2,1-2H3,(H,14,15)/t10-,11-,12+/m1/s1
InChIKeyPBCDZGYGBDQEOZ-UTUOFQBUSA-N
XLogP1.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3S)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747451
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 124745437
[(1R,2S,3S)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124745204
1-[2,3-diethyl-4-(4-methoxyphenyl)cyclobutyl]-4-methoxybenzene
CID 132838740
2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 102569327
5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid
CID 18961071
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
[(1R,2R,3S)-2-(4-methoxyphenyl)-3-phenylcyclopropyl]methanol
CID 177492101
[(1S,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 124746466
1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18427662
(2R,3R,4R,5R)-3,5-bis(4-methoxyphenyl)-2-methyl-4-propanoylcyclohexan-1-one
CID 102003891

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid (CID 124858498) is (1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid is CCS(=O)(=O)[C@@H]1[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is PBCDZGYGBDQEOZ-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H16O5S/c1-3-19(16,17)12-10(11(12)13(14)15)8-4-6-9(18-2)7-5-8/h4-7,10-12H,3H2,1-2H3,(H,14,15)/t10-,11-,12+/m1/s1.
What are the key properties of (1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid?
(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 284.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124858498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).