sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate

C22H23NaO3S — CID 56682184

IUPACsodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCSc1ccc(-c2cc(C(C)C(=O)[O-])ccc2CC2CCCC2=O)cc1.[Na+]
InChIInChI=1S/C22H24O3S.Na/c1-14(22(24)25)16-6-7-17(12-18-4-3-5-21(18)23)20(13-16)15-8-10-19(26-2)11-9-15;/h6-11,13-14,18H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyHWPQVEQMJBUGRP-UHFFFAOYSA-M
MW390.48 g/mol
LogP0.84
Rot. Bonds6

About sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate

sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (PubChem CID 56682184) has the molecular formula C22H23NaO3S and a molecular weight of 390.48 g/mol. Its IUPAC name is sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
PubChem CID56682184
Molecular FormulaC22H23NaO3S
Molecular Weight390.48 g/mol
Exact Mass390.13
IUPAC Namesodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCSc1ccc(-c2cc(C(C)C(=O)[O-])ccc2CC2CCCC2=O)cc1.[Na+]
InChIInChI=1S/C22H24O3S.Na/c1-14(22(24)25)16-6-7-17(12-18-4-3-5-21(18)23)20(13-16)15-8-10-19(26-2)11-9-15;/h6-11,13-14,18H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyHWPQVEQMJBUGRP-UHFFFAOYSA-M
XLogP0.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The IUPAC name of sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (CID 56682184) is sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.
What is the SMILES notation for sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The canonical SMILES for sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is CSc1ccc(-c2cc(C(C)C(=O)[O-])ccc2CC2CCCC2=O)cc1.[Na+].
What is the InChIKey of sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The InChIKey is HWPQVEQMJBUGRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24O3S.Na/c1-14(22(24)25)16-6-7-17(12-18-4-3-5-21(18)23)20(13-16)15-8-10-19(26-2)11-9-15;/h6-11,13-14,18H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate has a molecular weight of 390.48 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is sourced from PubChem (CID 56682184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).