(2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid

C16H22O4S — CID 67191394

IUPAC(2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid
SMILESCc1cc([C@](C)(C(=O)O)C2CCCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C16H22O4S/c1-11-10-13(8-9-14(11)21(3,19)20)16(2,15(17)18)12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H,17,18)/t16-/m1/s1
InChIKeyWAFPMLKYKAFXBF-MRXNPFEDSA-N
MW310.42 g/mol
LogP2.93
Rot. Bonds4

About (2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid

(2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid (PubChem CID 67191394) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid
PubChem CID67191394
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name(2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid
SMILESCc1cc([C@](C)(C(=O)O)C2CCCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C16H22O4S/c1-11-10-13(8-9-14(11)21(3,19)20)16(2,15(17)18)12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H,17,18)/t16-/m1/s1
InChIKeyWAFPMLKYKAFXBF-MRXNPFEDSA-N
XLogP2.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid (CID 67191394) is (2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid is Cc1cc([C@](C)(C(=O)O)C2CCCC2)ccc1S(C)(=O)=O.
What is the InChIKey of (2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is WAFPMLKYKAFXBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11-10-13(8-9-14(11)21(3,19)20)16(2,15(17)18)12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H,17,18)/t16-/m1/s1.
What are the key properties of (2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid?
(2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclopentyl-2-(3-methyl-4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 67191394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).