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

C15H20O6S — CID 124745437

IUPAC(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(COC)C(=O)O
InChIInChI=1S/C15H20O6S/c1-4-22(18,19)13-12(15(13,9-20-2)14(16)17)10-5-7-11(21-3)8-6-10/h5-8,12-13H,4,9H2,1-3H3,(H,16,17)/t12-,13-,15+/m1/s1
InChIKeyGDXYXEFNQZLUFE-NFAWXSAZSA-N
MW328.39 g/mol
LogP1.31
Rot. Bonds7

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

(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 124745437) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID124745437
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Name(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(COC)C(=O)O
InChIInChI=1S/C15H20O6S/c1-4-22(18,19)13-12(15(13,9-20-2)14(16)17)10-5-7-11(21-3)8-6-10/h5-8,12-13H,4,9H2,1-3H3,(H,16,17)/t12-,13-,15+/m1/s1
InChIKeyGDXYXEFNQZLUFE-NFAWXSAZSA-N
XLogP1.31
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124858342
(1S,2R,3R)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124744786
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,2S,3S)-1-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858964
(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858405
2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 102569112
(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746714
(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124744812
(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 124858498
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
(1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 124857943

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid (CID 124745437) is (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid is CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(COC)C(=O)O.
What is the InChIKey of (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is GDXYXEFNQZLUFE-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H20O6S/c1-4-22(18,19)13-12(15(13,9-20-2)14(16)17)10-5-7-11(21-3)8-6-10/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-methoxyphenyl)cyclopropane-1-carboxylic acid?
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124745437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).