sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate

C14H11NaO4S2 — CID 44591142

IUPACsodium 2-(4-phenylsulfanylphenyl)sulfonylacetate
SMILESO=C([O-])CS(=O)(=O)c1ccc(Sc2ccccc2)cc1.[Na+]
InChIInChI=1S/C14H12O4S2.Na/c15-14(16)10-20(17,18)13-8-6-12(7-9-13)19-11-4-2-1-3-5-11;/h1-9H,10H2,(H,15,16);/q;+1/p-1
InChIKeyBKEMSYIMJBWLJC-UHFFFAOYSA-M
MW330.36 g/mol
LogP-1.63
Rot. Bonds5

About sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate

sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate (PubChem CID 44591142) has the molecular formula C14H11NaO4S2 and a molecular weight of 330.36 g/mol. Its IUPAC name is sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate.

Molecular Properties

Compound Namesodium 2-(4-phenylsulfanylphenyl)sulfonylacetate
PubChem CID44591142
Molecular FormulaC14H11NaO4S2
Molecular Weight330.36 g/mol
Exact Mass330.00
IUPAC Namesodium 2-(4-phenylsulfanylphenyl)sulfonylacetate
SMILESO=C([O-])CS(=O)(=O)c1ccc(Sc2ccccc2)cc1.[Na+]
InChIInChI=1S/C14H12O4S2.Na/c15-14(16)10-20(17,18)13-8-6-12(7-9-13)19-11-4-2-1-3-5-11;/h1-9H,10H2,(H,15,16);/q;+1/p-1
InChIKeyBKEMSYIMJBWLJC-UHFFFAOYSA-M
XLogP-1.63
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate?
The IUPAC name of sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate (CID 44591142) is sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate.
What is the SMILES notation for sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate?
The canonical SMILES for sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate is O=C([O-])CS(=O)(=O)c1ccc(Sc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate?
The InChIKey is BKEMSYIMJBWLJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O4S2.Na/c15-14(16)10-20(17,18)13-8-6-12(7-9-13)19-11-4-2-1-3-5-11;/h1-9H,10H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate?
sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate has a molecular weight of 330.36 g/mol, XLogP of -1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-phenylsulfanylphenyl)sulfonylacetate is sourced from PubChem (CID 44591142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).