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

C17H14Cl2O5S — CID 124857911

IUPAC(1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(CO)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2O5S/c18-11-3-1-10(2-4-11)14-15(17(14,9-20)16(21)22)25(23,24)13-7-5-12(19)6-8-13/h1-8,14-15,20H,9H2,(H,21,22)/t14-,15+,17+/m0/s1
InChIKeyIGMKRTKSFWULEX-ZMSDIMECSA-N
MW401.27 g/mol
LogP3.00
Rot. Bonds5

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

(1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 124857911) has the molecular formula C17H14Cl2O5S and a molecular weight of 401.27 g/mol. Its IUPAC name is (1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
PubChem CID124857911
Molecular FormulaC17H14Cl2O5S
Molecular Weight401.27 g/mol
Exact Mass399.99
IUPAC Name(1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(CO)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2O5S/c18-11-3-1-10(2-4-11)14-15(17(14,9-20)16(21)22)25(23,24)13-7-5-12(19)6-8-13/h1-8,14-15,20H,9H2,(H,21,22)/t14-,15+,17+/m0/s1
InChIKeyIGMKRTKSFWULEX-ZMSDIMECSA-N
XLogP3.00
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857910
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
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
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733
(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747283
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124746803
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124859398
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570874
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124859095

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid (CID 124857911) is (1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid is O=C(O)[C@@]1(CO)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is IGMKRTKSFWULEX-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H14Cl2O5S/c18-11-3-1-10(2-4-11)14-15(17(14,9-20)16(21)22)25(23,24)13-7-5-12(19)6-8-13/h1-8,14-15,20H,9H2,(H,21,22)/t14-,15+,17+/m0/s1.
What are the key properties of (1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
(1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 401.27 g/mol, XLogP of 3.00, 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)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124857911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).