(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid

C15H20O5S — CID 124858342

IUPAC(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(COC)C(=O)O
InChIInChI=1S/C15H20O5S/c1-4-21(18,19)13-12(11-7-5-10(2)6-8-11)15(13,9-20-3)14(16)17/h5-8,12-13H,4,9H2,1-3H3,(H,16,17)/t12-,13-,15+/m1/s1
InChIKeyNTEMSNPWKMYJHC-NFAWXSAZSA-N
MW312.39 g/mol
LogP1.61
Rot. Bonds6

About (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid

(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 124858342) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID124858342
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(COC)C(=O)O
InChIInChI=1S/C15H20O5S/c1-4-21(18,19)13-12(11-7-5-10(2)6-8-11)15(13,9-20-3)14(16)17/h5-8,12-13H,4,9H2,1-3H3,(H,16,17)/t12-,13-,15+/m1/s1
InChIKeyNTEMSNPWKMYJHC-NFAWXSAZSA-N
XLogP1.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3R)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124744786
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 124745437
(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746714
1-(methoxymethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569358
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropane-1-carboxylic acid
CID 124857349
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648
1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 102570565
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124747172
2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570395
2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 102569112
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747749
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid (CID 124858342) is (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid is CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(COC)C(=O)O.
What is the InChIKey of (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is NTEMSNPWKMYJHC-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H20O5S/c1-4-21(18,19)13-12(11-7-5-10(2)6-8-11)15(13,9-20-3)14(16)17/h5-8,12-13H,4,9H2,1-3H3,(H,16,17)/t12-,13-,15+/m1/s1.
What are the key properties of (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124858342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).