(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid

C13H14O6S — CID 124744844

IUPAC(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O6S/c1-2-20(16,17)12-10(11(12)13(14)15)7-3-4-8-9(5-7)19-6-18-8/h3-5,10-12H,2,6H2,1H3,(H,14,15)/t10-,11+,12+/m1/s1
InChIKeyBWAUREVUHNCFCV-WOPDTQHZSA-N
MW298.32 g/mol
LogP1.02
Rot. Bonds4

About (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid

(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124744844) has the molecular formula C13H14O6S and a molecular weight of 298.32 g/mol. Its IUPAC name is (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124744844
Molecular FormulaC13H14O6S
Molecular Weight298.32 g/mol
Exact Mass298.05
IUPAC Name(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O6S/c1-2-20(16,17)12-10(11(12)13(14)15)7-3-4-8-9(5-7)19-6-18-8/h3-5,10-12H,2,6H2,1H3,(H,14,15)/t10-,11+,12+/m1/s1
InChIKeyBWAUREVUHNCFCV-WOPDTQHZSA-N
XLogP1.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569467
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124745232
[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102569457
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
(1S,2S,3S)-2-ethylsulfonyl-3-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 124858498
[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
CID 102569426
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropane-1-carboxylic acid
CID 124857349
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675578
(3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidin-1-ium-3-carboxylic acid
CID 142121159
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid (CID 124744844) is (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid is CCS(=O)(=O)[C@@H]1[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is BWAUREVUHNCFCV-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H14O6S/c1-2-20(16,17)12-10(11(12)13(14)15)7-3-4-8-9(5-7)19-6-18-8/h3-5,10-12H,2,6H2,1H3,(H,14,15)/t10-,11+,12+/m1/s1.
What are the key properties of (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid?
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124744844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).