4-(4-sulfinatophenyl)sulfanylbenzenesulfinate

C12H8O4S3-2 — CID 174875051

IUPAC4-(4-sulfinatophenyl)sulfanylbenzenesulfinate
SMILESO=S([O-])c1ccc(Sc2ccc(S(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10O4S3/c13-18(14)11-5-1-9(2-6-11)17-10-3-7-12(8-4-10)19(15)16/h1-8H,(H,13,14)(H,15,16)/p-2
InChIKeyVTOFSAJPVCYEBC-UHFFFAOYSA-L
MW312.39 g/mol
LogP2.31
Rot. Bonds4

About 4-(4-sulfinatophenyl)sulfanylbenzenesulfinate

4-(4-sulfinatophenyl)sulfanylbenzenesulfinate (PubChem CID 174875051) has the molecular formula C12H8O4S3-2 and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(4-sulfinatophenyl)sulfanylbenzenesulfinate.

Molecular Properties

Compound Name4-(4-sulfinatophenyl)sulfanylbenzenesulfinate
PubChem CID174875051
Molecular FormulaC12H8O4S3-2
Molecular Weight312.39 g/mol
Exact Mass311.96
IUPAC Name4-(4-sulfinatophenyl)sulfanylbenzenesulfinate
SMILESO=S([O-])c1ccc(Sc2ccc(S(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10O4S3/c13-18(14)11-5-1-9(2-6-11)17-10-3-7-12(8-4-10)19(15)16/h1-8H,(H,13,14)(H,15,16)/p-2
InChIKeyVTOFSAJPVCYEBC-UHFFFAOYSA-L
XLogP2.31
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfinatophenyl)sulfanylbenzenesulfinate?
The IUPAC name of 4-(4-sulfinatophenyl)sulfanylbenzenesulfinate (CID 174875051) is 4-(4-sulfinatophenyl)sulfanylbenzenesulfinate.
What is the SMILES notation for 4-(4-sulfinatophenyl)sulfanylbenzenesulfinate?
The canonical SMILES for 4-(4-sulfinatophenyl)sulfanylbenzenesulfinate is O=S([O-])c1ccc(Sc2ccc(S(=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-sulfinatophenyl)sulfanylbenzenesulfinate?
The InChIKey is VTOFSAJPVCYEBC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10O4S3/c13-18(14)11-5-1-9(2-6-11)17-10-3-7-12(8-4-10)19(15)16/h1-8H,(H,13,14)(H,15,16)/p-2.
What are the key properties of 4-(4-sulfinatophenyl)sulfanylbenzenesulfinate?
4-(4-sulfinatophenyl)sulfanylbenzenesulfinate has a molecular weight of 312.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfinatophenyl)sulfanylbenzenesulfinate is sourced from PubChem (CID 174875051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).