sodium 3-phenylsulfanylbenzenesulfinate

C12H9NaO2S2 — CID 165455319

IUPACsodium 3-phenylsulfanylbenzenesulfinate
SMILESO=S([O-])c1cccc(Sc2ccccc2)c1.[Na+]
InChIInChI=1S/C12H10O2S2.Na/c13-16(14)12-8-4-7-11(9-12)15-10-5-2-1-3-6-10;/h1-9H,(H,13,14);/q;+1/p-1
InChIKeyBKSYUJDEZUJGCR-UHFFFAOYSA-M
MW272.33 g/mol
LogP0.08
Rot. Bonds3

About sodium 3-phenylsulfanylbenzenesulfinate

sodium 3-phenylsulfanylbenzenesulfinate (PubChem CID 165455319) has the molecular formula C12H9NaO2S2 and a molecular weight of 272.33 g/mol. Its IUPAC name is sodium 3-phenylsulfanylbenzenesulfinate.

Molecular Properties

Compound Namesodium 3-phenylsulfanylbenzenesulfinate
PubChem CID165455319
Molecular FormulaC12H9NaO2S2
Molecular Weight272.33 g/mol
Exact Mass271.99
IUPAC Namesodium 3-phenylsulfanylbenzenesulfinate
SMILESO=S([O-])c1cccc(Sc2ccccc2)c1.[Na+]
InChIInChI=1S/C12H10O2S2.Na/c13-16(14)12-8-4-7-11(9-12)15-10-5-2-1-3-6-10;/h1-9H,(H,13,14);/q;+1/p-1
InChIKeyBKSYUJDEZUJGCR-UHFFFAOYSA-M
XLogP0.08
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 31386
CID 31386
CID 13679
CID 13679
CID 69036
CID 69036
CID 76948
CID 76948
CID 67842
CID 67842
CID 5367099
CID 5367099
CID 67556
CID 67556
CID 425251
CID 425251
CID 161446
CID 161446
CID 5383944
CID 5383944
CID 1380165
CID 1380165
CID 5468033
CID 5468033

Frequently Asked Questions

What is the IUPAC name of sodium 3-phenylsulfanylbenzenesulfinate?
The IUPAC name of sodium 3-phenylsulfanylbenzenesulfinate (CID 165455319) is sodium 3-phenylsulfanylbenzenesulfinate.
What is the SMILES notation for sodium 3-phenylsulfanylbenzenesulfinate?
The canonical SMILES for sodium 3-phenylsulfanylbenzenesulfinate is O=S([O-])c1cccc(Sc2ccccc2)c1.[Na+].
What is the InChIKey of sodium 3-phenylsulfanylbenzenesulfinate?
The InChIKey is BKSYUJDEZUJGCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O2S2.Na/c13-16(14)12-8-4-7-11(9-12)15-10-5-2-1-3-6-10;/h1-9H,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 3-phenylsulfanylbenzenesulfinate?
sodium 3-phenylsulfanylbenzenesulfinate has a molecular weight of 272.33 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-phenylsulfanylbenzenesulfinate is sourced from PubChem (CID 165455319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).