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

C13H16O5S — CID 124747749

IUPAC(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CO)C(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-8-3-5-9(6-4-8)10-11(19(2,17)18)13(10,7-14)12(15)16/h3-6,10-11,14H,7H2,1-2H3,(H,15,16)/t10-,11-,13-/m1/s1
InChIKeyUNDICQXCDFAAKR-NQBHXWOUSA-N
MW284.33 g/mol
LogP0.57
Rot. Bonds4

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

(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124747749) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is (1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124747749
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CO)C(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-8-3-5-9(6-4-8)10-11(19(2,17)18)13(10,7-14)12(15)16/h3-6,10-11,14H,7H2,1-2H3,(H,15,16)/t10-,11-,13-/m1/s1
InChIKeyUNDICQXCDFAAKR-NQBHXWOUSA-N
XLogP0.57
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 124747749) is (1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CO)C(=O)O)cc1.
What is the InChIKey of (1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is UNDICQXCDFAAKR-NQBHXWOUSA-N. The full InChI is InChI=1S/C13H16O5S/c1-8-3-5-9(6-4-8)10-11(19(2,17)18)13(10,7-14)12(15)16/h3-6,10-11,14H,7H2,1-2H3,(H,15,16)/t10-,11-,13-/m1/s1.
What are the key properties of (1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 284.33 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124747749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).