sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate

C14H11ClNNaO2S — CID 23706985

IUPACsodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1Sc1ccccc1Cl.[Na+]
InChIInChI=1S/C14H12ClNO2S.Na/c15-10-5-1-2-6-11(10)19-12-7-3-4-9(14(12)16)8-13(17)18;/h1-7H,8,16H2,(H,17,18);/q;+1/p-1
InChIKeyGTKWNNRHGAFAQD-UHFFFAOYSA-M
MW315.76 g/mol
LogP-0.63
Rot. Bonds4

About sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate

sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate (PubChem CID 23706985) has the molecular formula C14H11ClNNaO2S and a molecular weight of 315.76 g/mol. Its IUPAC name is sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate
PubChem CID23706985
Molecular FormulaC14H11ClNNaO2S
Molecular Weight315.76 g/mol
Exact Mass315.01
IUPAC Namesodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1Sc1ccccc1Cl.[Na+]
InChIInChI=1S/C14H12ClNO2S.Na/c15-10-5-1-2-6-11(10)19-12-7-3-4-9(14(12)16)8-13(17)18;/h1-7H,8,16H2,(H,17,18);/q;+1/p-1
InChIKeyGTKWNNRHGAFAQD-UHFFFAOYSA-M
XLogP-0.63
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate (CID 23706985) is sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate is Nc1c(CC(=O)[O-])cccc1Sc1ccccc1Cl.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate?
The InChIKey is GTKWNNRHGAFAQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12ClNO2S.Na/c15-10-5-1-2-6-11(10)19-12-7-3-4-9(14(12)16)8-13(17)18;/h1-7H,8,16H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate?
sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate has a molecular weight of 315.76 g/mol, XLogP of -0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-3-(2-chlorophenyl)sulfanylphenyl]acetate is sourced from PubChem (CID 23706985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).