(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid

C18H18O5S — CID 124746733

IUPAC(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(CO)C(=O)O)cc1
InChIInChI=1S/C18H18O5S/c1-12-7-9-13(10-8-12)15-16(18(15,11-19)17(20)21)24(22,23)14-5-3-2-4-6-14/h2-10,15-16,19H,11H2,1H3,(H,20,21)/t15-,16-,18-/m1/s1
InChIKeyNMHKLPFJRRCWTJ-JFIYKMOQSA-N
MW346.40 g/mol
LogP2.00
Rot. Bonds5

About (1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid

(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 124746733) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is (1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID124746733
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(CO)C(=O)O)cc1
InChIInChI=1S/C18H18O5S/c1-12-7-9-13(10-8-12)15-16(18(15,11-19)17(20)21)24(22,23)14-5-3-2-4-6-14/h2-10,15-16,19H,11H2,1H3,(H,20,21)/t15-,16-,18-/m1/s1
InChIKeyNMHKLPFJRRCWTJ-JFIYKMOQSA-N
XLogP2.00
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746714
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747749
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867
(1R,2S,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857910
(1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857911
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124747053
1-(methoxymethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569358
2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 102569112
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569182
2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570395
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid (CID 124746733) is (1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid is Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(CO)C(=O)O)cc1.
What is the InChIKey of (1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is NMHKLPFJRRCWTJ-JFIYKMOQSA-N. The full InChI is InChI=1S/C18H18O5S/c1-12-7-9-13(10-8-12)15-16(18(15,11-19)17(20)21)24(22,23)14-5-3-2-4-6-14/h2-10,15-16,19H,11H2,1H3,(H,20,21)/t15-,16-,18-/m1/s1.
What are the key properties of (1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 346.40 g/mol, XLogP of 2.00, 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-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124746733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).