sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate

C10H10ClNaO2S — CID 23681557

IUPACsodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate
SMILESCC(C)(Sc1ccc(Cl)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C10H11ClO2S.Na/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;/h3-6H,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyVAONNKBBFMVLPJ-UHFFFAOYSA-M
MW252.70 g/mol
LogP-1.04
Rot. Bonds3

About sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate

sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate (PubChem CID 23681557) has the molecular formula C10H10ClNaO2S and a molecular weight of 252.70 g/mol. Its IUPAC name is sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namesodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate
PubChem CID23681557
Molecular FormulaC10H10ClNaO2S
Molecular Weight252.70 g/mol
Exact Mass252.00
IUPAC Namesodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate
SMILESCC(C)(Sc1ccc(Cl)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C10H11ClO2S.Na/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;/h3-6H,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyVAONNKBBFMVLPJ-UHFFFAOYSA-M
XLogP-1.04
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate (CID 23681557) is sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate is CC(C)(Sc1ccc(Cl)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate?
The InChIKey is VAONNKBBFMVLPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11ClO2S.Na/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;/h3-6H,1-2H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate?
sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate has a molecular weight of 252.70 g/mol, XLogP of -1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-chlorophenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 23681557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).