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

C17H14ClFO5S — CID 124746559

IUPAC(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(CO)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClFO5S/c18-11-4-6-13(7-5-11)25(23,24)15-14(17(15,9-20)16(21)22)10-2-1-3-12(19)8-10/h1-8,14-15,20H,9H2,(H,21,22)/t14-,15-,17-/m1/s1
InChIKeyLVUNKBILIWJIHA-BFYDXBDKSA-N
MW384.81 g/mol
LogP2.48
Rot. Bonds5

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

(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 124746559) has the molecular formula C17H14ClFO5S and a molecular weight of 384.81 g/mol. Its IUPAC name is (1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
PubChem CID124746559
Molecular FormulaC17H14ClFO5S
Molecular Weight384.81 g/mol
Exact Mass384.02
IUPAC Name(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(CO)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClFO5S/c18-11-4-6-13(7-5-11)25(23,24)15-14(17(15,9-20)16(21)22)10-2-1-3-12(19)8-10/h1-8,14-15,20H,9H2,(H,21,22)/t14-,15-,17-/m1/s1
InChIKeyLVUNKBILIWJIHA-BFYDXBDKSA-N
XLogP2.48
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867
(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
1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570888
1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570988
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 102570328
ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 124748637
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 102568833
2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570395

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid (CID 124746559) is (1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid is O=C(O)[C@]1(CO)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is LVUNKBILIWJIHA-BFYDXBDKSA-N. The full InChI is InChI=1S/C17H14ClFO5S/c18-11-4-6-13(7-5-11)25(23,24)15-14(17(15,9-20)16(21)22)10-2-1-3-12(19)8-10/h1-8,14-15,20H,9H2,(H,21,22)/t14-,15-,17-/m1/s1.
What are the key properties of (1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid?
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 384.81 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124746559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).