2-(benzenesulfonyl)-3-phenylbenzenesulfinate

C18H13O4S2- — CID 56987190

IUPAC2-(benzenesulfonyl)-3-phenylbenzenesulfinate
SMILESO=S([O-])c1cccc(-c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14O4S2/c19-23(20)17-13-7-12-16(14-8-3-1-4-9-14)18(17)24(21,22)15-10-5-2-6-11-15/h1-13H,(H,19,20)/p-1
InChIKeyMHTPBYAFGOEWAX-UHFFFAOYSA-M
MW357.43 g/mol
LogP3.42
Rot. Bonds4

About 2-(benzenesulfonyl)-3-phenylbenzenesulfinate

2-(benzenesulfonyl)-3-phenylbenzenesulfinate (PubChem CID 56987190) has the molecular formula C18H13O4S2- and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-phenylbenzenesulfinate.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-phenylbenzenesulfinate
PubChem CID56987190
Molecular FormulaC18H13O4S2-
Molecular Weight357.43 g/mol
Exact Mass357.03
IUPAC Name2-(benzenesulfonyl)-3-phenylbenzenesulfinate
SMILESO=S([O-])c1cccc(-c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14O4S2/c19-23(20)17-13-7-12-16(14-8-3-1-4-9-14)18(17)24(21,22)15-10-5-2-6-11-15/h1-13H,(H,19,20)/p-1
InChIKeyMHTPBYAFGOEWAX-UHFFFAOYSA-M
XLogP3.42
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(benzenesulfonyl)-3-phenylbenzenesulfinate?
The IUPAC name of 2-(benzenesulfonyl)-3-phenylbenzenesulfinate (CID 56987190) is 2-(benzenesulfonyl)-3-phenylbenzenesulfinate.
What is the SMILES notation for 2-(benzenesulfonyl)-3-phenylbenzenesulfinate?
The canonical SMILES for 2-(benzenesulfonyl)-3-phenylbenzenesulfinate is O=S([O-])c1cccc(-c2ccccc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-phenylbenzenesulfinate?
The InChIKey is MHTPBYAFGOEWAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14O4S2/c19-23(20)17-13-7-12-16(14-8-3-1-4-9-14)18(17)24(21,22)15-10-5-2-6-11-15/h1-13H,(H,19,20)/p-1.
What are the key properties of 2-(benzenesulfonyl)-3-phenylbenzenesulfinate?
2-(benzenesulfonyl)-3-phenylbenzenesulfinate has a molecular weight of 357.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-phenylbenzenesulfinate is sourced from PubChem (CID 56987190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).