(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid

C17H13ClO6S — CID 124745232

IUPAC(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO6S/c18-10-2-4-11(5-3-10)25(21,22)16-14(15(16)17(19)20)9-1-6-12-13(7-9)24-8-23-12/h1-7,14-16H,8H2,(H,19,20)/t14-,15+,16+/m0/s1
InChIKeyDUWBNELAXSPBOM-ARFHVFGLSA-N
MW380.81 g/mol
LogP2.71
Rot. Bonds4

About (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid

(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid (PubChem CID 124745232) has the molecular formula C17H13ClO6S and a molecular weight of 380.81 g/mol. Its IUPAC name is (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
PubChem CID124745232
Molecular FormulaC17H13ClO6S
Molecular Weight380.81 g/mol
Exact Mass380.01
IUPAC Name(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO6S/c18-10-2-4-11(5-3-10)25(21,22)16-14(15(16)17(19)20)9-1-6-12-13(7-9)24-8-23-12/h1-7,14-16H,8H2,(H,19,20)/t14-,15+,16+/m0/s1
InChIKeyDUWBNELAXSPBOM-ARFHVFGLSA-N
XLogP2.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747114
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569567
2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 102569502
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486
(1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 124858625
[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
CID 102569426
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124858266
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid (CID 124745232) is (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid is O=C(O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid?
The InChIKey is DUWBNELAXSPBOM-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H13ClO6S/c18-10-2-4-11(5-3-10)25(21,22)16-14(15(16)17(19)20)9-1-6-12-13(7-9)24-8-23-12/h1-7,14-16H,8H2,(H,19,20)/t14-,15+,16+/m0/s1.
What are the key properties of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid has a molecular weight of 380.81 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124745232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).