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

C22H23NaO3S — CID 56672143

IUPACsodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCSc1ccc(-c2cc(CC3CCCC3=O)ccc2C(C)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H24O3S.Na/c1-14(22(24)25)19-11-6-15(12-17-4-3-5-21(17)23)13-20(19)16-7-9-18(26-2)10-8-16;/h6-11,13-14,17H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyHOCZATUSNAWMHR-UHFFFAOYSA-M
MW390.48 g/mol
LogP0.84
Rot. Bonds6

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

sodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (PubChem CID 56672143) has the molecular formula C22H23NaO3S and a molecular weight of 390.48 g/mol. Its IUPAC name is sodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
PubChem CID56672143
Molecular FormulaC22H23NaO3S
Molecular Weight390.48 g/mol
Exact Mass390.13
IUPAC Namesodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCSc1ccc(-c2cc(CC3CCCC3=O)ccc2C(C)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H24O3S.Na/c1-14(22(24)25)19-11-6-15(12-17-4-3-5-21(17)23)13-20(19)16-7-9-18(26-2)10-8-16;/h6-11,13-14,17H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyHOCZATUSNAWMHR-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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Related Compounds

(2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic acid
CID 46861569
6-Methylthio-2-naphthyl-alpha-methylacetic acid
CID 20335119
(2R)-2-(6-methylsulfanylnaphthalen-2-yl)propanoic acid
CID 124464431
2-[6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]-3H-inden-1-yl]acetate
CID 72199338
2-(8-Methylbenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 12789590
Sodium 2-[4-[(2-oxocyclopentyl)methyl]-3-phenylphenyl]propanoate
CID 56665210
Sodium 2-[3-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
CID 56665212
Sodium 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoate
CID 56665216
Sodium 2-[3-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
CID 56668668
Sodium 2-[2-(4-methylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
CID 56668670
Sodium 2-[2-(4-fluorophenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
CID 56672144
Sodium 2-[3-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
CID 56682184

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The IUPAC name of sodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (CID 56672143) is sodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.
What is the SMILES notation for sodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The canonical SMILES for sodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is CSc1ccc(-c2cc(CC3CCCC3=O)ccc2C(C)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The InChIKey is HOCZATUSNAWMHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24O3S.Na/c1-14(22(24)25)19-11-6-15(12-17-4-3-5-21(17)23)13-20(19)16-7-9-18(26-2)10-8-16;/h6-11,13-14,17H,3-5,12H2,1-2H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
sodium 2-[2-(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-[2-(4-methylsulfanylphenyl)-4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is sourced from PubChem (CID 56672143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).