sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride

C15H20ClNaO4S — CID 173032720

IUPACsodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1Cl.[H-].[Na+]
InChIInChI=1S/C15H19ClO4S.Na.H/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10;;/h6-7,9-10,12H,2-5,8H2,1H3,(H,17,18);;/q;+1;-1
InChIKeyNRPCIHYYPSEQLC-UHFFFAOYSA-N
MW354.83 g/mol
LogP0.61
Rot. Bonds5

About sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride

sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride (PubChem CID 173032720) has the molecular formula C15H20ClNaO4S and a molecular weight of 354.83 g/mol. Its IUPAC name is sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride.

Molecular Properties

Compound Namesodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride
PubChem CID173032720
Molecular FormulaC15H20ClNaO4S
Molecular Weight354.83 g/mol
Exact Mass354.07
IUPAC Namesodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1Cl.[H-].[Na+]
InChIInChI=1S/C15H19ClO4S.Na.H/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10;;/h6-7,9-10,12H,2-5,8H2,1H3,(H,17,18);;/q;+1;-1
InChIKeyNRPCIHYYPSEQLC-UHFFFAOYSA-N
XLogP0.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride?
The IUPAC name of sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride (CID 173032720) is sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride.
What is the SMILES notation for sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride?
The canonical SMILES for sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1Cl.[H-].[Na+].
What is the InChIKey of sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride?
The InChIKey is NRPCIHYYPSEQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4S.Na.H/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10;;/h6-7,9-10,12H,2-5,8H2,1H3,(H,17,18);;/q;+1;-1.
What are the key properties of sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride?
sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride has a molecular weight of 354.83 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride is sourced from PubChem (CID 173032720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).