(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid

C15H19ClO5S — CID 67488022

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCC(O)C2)C(=O)O)cc1Cl
InChIInChI=1S/C15H19ClO5S/c1-22(20,21)14-5-3-10(8-13(14)16)12(15(18)19)7-9-2-4-11(17)6-9/h3,5,8-9,11-12,17H,2,4,6-7H2,1H3,(H,18,19)/t9?,11?,12-/m1/s1
InChIKeyZMDBLMDVDAVPSR-QEWOUOOISA-N
MW346.83 g/mol
LogP2.46
Rot. Bonds5

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid (PubChem CID 67488022) has the molecular formula C15H19ClO5S and a molecular weight of 346.83 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid
PubChem CID67488022
Molecular FormulaC15H19ClO5S
Molecular Weight346.83 g/mol
Exact Mass346.06
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCC(O)C2)C(=O)O)cc1Cl
InChIInChI=1S/C15H19ClO5S/c1-22(20,21)14-5-3-10(8-13(14)16)12(15(18)19)7-9-2-4-11(17)6-9/h3,5,8-9,11-12,17H,2,4,6-7H2,1H3,(H,18,19)/t9?,11?,12-/m1/s1
InChIKeyZMDBLMDVDAVPSR-QEWOUOOISA-N
XLogP2.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid (CID 67488022) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid is CS(=O)(=O)c1ccc([C@@H](CC2CCC(O)C2)C(=O)O)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid?
The InChIKey is ZMDBLMDVDAVPSR-QEWOUOOISA-N. The full InChI is InChI=1S/C15H19ClO5S/c1-22(20,21)14-5-3-10(8-13(14)16)12(15(18)19)7-9-2-4-11(17)6-9/h3,5,8-9,11-12,17H,2,4,6-7H2,1H3,(H,18,19)/t9?,11?,12-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid has a molecular weight of 346.83 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid is sourced from PubChem (CID 67488022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).