2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

C12H13ClO5S — CID 102570151

IUPAC2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)C1C(c2cccc(Cl)c2)C1(CO)C(=O)O
InChIInChI=1S/C12H13ClO5S/c1-19(17,18)10-9(12(10,6-14)11(15)16)7-3-2-4-8(13)5-7/h2-5,9-10,14H,6H2,1H3,(H,15,16)
InChIKeyVBPMWKAAGQGWIR-UHFFFAOYSA-N
MW304.75 g/mol
LogP0.91
Rot. Bonds4

About 2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 102570151) has the molecular formula C12H13ClO5S and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID102570151
Molecular FormulaC12H13ClO5S
Molecular Weight304.75 g/mol
Exact Mass304.02
IUPAC Name2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)C1C(c2cccc(Cl)c2)C1(CO)C(=O)O
InChIInChI=1S/C12H13ClO5S/c1-19(17,18)10-9(12(10,6-14)11(15)16)7-3-2-4-8(13)5-7/h2-5,9-10,14H,6H2,1H3,(H,15,16)
InChIKeyVBPMWKAAGQGWIR-UHFFFAOYSA-N
XLogP0.91
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570160
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747749
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124746458
(1R,2S,3S)-1-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858964
(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124744651
(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747283
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867
2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570395
(1R,2S,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857910
(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859197
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569080

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 102570151) is 2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is CS(=O)(=O)C1C(c2cccc(Cl)c2)C1(CO)C(=O)O.
What is the InChIKey of 2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is VBPMWKAAGQGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5S/c1-19(17,18)10-9(12(10,6-14)11(15)16)7-3-2-4-8(13)5-7/h2-5,9-10,14H,6H2,1H3,(H,15,16).
What are the key properties of 2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 304.75 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102570151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).