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

C13H11NO6S — CID 124859100

IUPAC(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C(=O)O
InChIInChI=1S/C13H11NO6S/c1-21(17,18)11-10(13(11,5-14)12(15)16)7-2-3-8-9(4-7)20-6-19-8/h2-4,10-11H,6H2,1H3,(H,15,16)/t10-,11+,13-/m0/s1
InChIKeyVWWZQTIOWZFECI-LOWVWBTDSA-N
MW309.30 g/mol
LogP0.52
Rot. Bonds3

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

(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124859100) has the molecular formula C13H11NO6S and a molecular weight of 309.30 g/mol. Its IUPAC name is (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124859100
Molecular FormulaC13H11NO6S
Molecular Weight309.30 g/mol
Exact Mass309.03
IUPAC Name(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C(=O)O
InChIInChI=1S/C13H11NO6S/c1-21(17,18)11-10(13(11,5-14)12(15)16)7-2-3-8-9(4-7)20-6-19-8/h2-4,10-11H,6H2,1H3,(H,15,16)/t10-,11+,13-/m0/s1
InChIKeyVWWZQTIOWZFECI-LOWVWBTDSA-N
XLogP0.52
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
CID 124747866
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221
(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124745407
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675578
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropane-1-carboxylic acid
CID 124857349
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
CID 102569445
1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569567
1-(aminomethyl)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 102569487
[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569528
2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 102569617
(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124857208

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 124859100) is (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid is CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C(=O)O.
What is the InChIKey of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is VWWZQTIOWZFECI-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H11NO6S/c1-21(17,18)11-10(13(11,5-14)12(15)16)7-2-3-8-9(4-7)20-6-19-8/h2-4,10-11H,6H2,1H3,(H,15,16)/t10-,11+,13-/m0/s1.
What are the key properties of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124859100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).