(1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid

C16H13ClO4S — CID 124858625

IUPAC(1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13ClO4S/c17-11-6-4-5-10(9-11)13-14(16(18)19)15(13)22(20,21)12-7-2-1-3-8-12/h1-9,13-15H,(H,18,19)/t13-,14-,15-/m1/s1
InChIKeyQDZNAJVHGOROND-RBSFLKMASA-N
MW336.80 g/mol
LogP2.98
Rot. Bonds4

About (1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid

(1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 124858625) has the molecular formula C16H13ClO4S and a molecular weight of 336.80 g/mol. Its IUPAC name is (1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid
PubChem CID124858625
Molecular FormulaC16H13ClO4S
Molecular Weight336.80 g/mol
Exact Mass336.02
IUPAC Name(1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13ClO4S/c17-11-6-4-5-10(9-11)13-14(16(18)19)15(13)22(20,21)12-7-2-1-3-8-12/h1-9,13-15H,(H,18,19)/t13-,14-,15-/m1/s1
InChIKeyQDZNAJVHGOROND-RBSFLKMASA-N
XLogP2.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R,3S)-2-(benzenesulfonyl)-3-phenylcyclopropyl]-phenylmethanone
CID 15419338
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124745232
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
CID 99996969
benzenesulfonic acid;4-(3-chlorophenyl)cyclohexan-1-ol
CID 88840608
(1R,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124858604
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124744999
[(1R,2S,3R)-2-(benzenesulfonyl)-3-phenylcyclopropyl]methanol
CID 99722754
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 162497688
1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid
CID 87246766
trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 11481517
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid (CID 124858625) is (1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is QDZNAJVHGOROND-RBSFLKMASA-N. The full InChI is InChI=1S/C16H13ClO4S/c17-11-6-4-5-10(9-11)13-14(16(18)19)15(13)22(20,21)12-7-2-1-3-8-12/h1-9,13-15H,(H,18,19)/t13-,14-,15-/m1/s1.
What are the key properties of (1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid?
(1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 336.80 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124858625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).