(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid

C17H15ClO5S — CID 124857867

IUPAC(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(CO)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H15ClO5S/c18-12-6-8-13(9-7-12)24(22,23)15-14(11-4-2-1-3-5-11)17(15,10-19)16(20)21/h1-9,14-15,19H,10H2,(H,20,21)/t14-,15+,17+/m0/s1
InChIKeyIAIHLIFPOLPONP-ZMSDIMECSA-N
MW366.82 g/mol
LogP2.34
Rot. Bonds5

About (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid

(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 124857867) has the molecular formula C17H15ClO5S and a molecular weight of 366.82 g/mol. Its IUPAC name is (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
PubChem CID124857867
Molecular FormulaC17H15ClO5S
Molecular Weight366.82 g/mol
Exact Mass366.03
IUPAC Name(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(CO)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H15ClO5S/c18-12-6-8-13(9-7-12)24(22,23)15-14(11-4-2-1-3-5-11)17(15,10-19)16(20)21/h1-9,14-15,19H,10H2,(H,20,21)/t14-,15+,17+/m0/s1
InChIKeyIAIHLIFPOLPONP-ZMSDIMECSA-N
XLogP2.34
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857911
(1R,2S,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857910
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733
2-(4-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570160
1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570988
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 102569112
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151
2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570395
(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124744716
(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746714

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid (CID 124857867) is (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@@]1(CO)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is IAIHLIFPOLPONP-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H15ClO5S/c18-12-6-8-13(9-7-12)24(22,23)15-14(11-4-2-1-3-5-11)17(15,10-19)16(20)21/h1-9,14-15,19H,10H2,(H,20,21)/t14-,15+,17+/m0/s1.
What are the key properties of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid?
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 366.82 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124857867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).