2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid

C14H12O3S — CID 174414424

IUPAC2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid
SMILESO=S(O)c1cccc(-c2ccccc2)c1C1CO1
InChIInChI=1S/C14H12O3S/c15-18(16)13-8-4-7-11(14(13)12-9-17-12)10-5-2-1-3-6-10/h1-8,12H,9H2,(H,15,16)
InChIKeyKECNFFJNQMGXKZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.01
Rot. Bonds3

About 2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid

2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid (PubChem CID 174414424) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid.

Molecular Properties

Compound Name2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid
PubChem CID174414424
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid
SMILESO=S(O)c1cccc(-c2ccccc2)c1C1CO1
InChIInChI=1S/C14H12O3S/c15-18(16)13-8-4-7-11(14(13)12-9-17-12)10-5-2-1-3-6-10/h1-8,12H,9H2,(H,15,16)
InChIKeyKECNFFJNQMGXKZ-UHFFFAOYSA-N
XLogP3.01
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid?
The IUPAC name of 2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid (CID 174414424) is 2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid.
What is the SMILES notation for 2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid?
The canonical SMILES for 2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid is O=S(O)c1cccc(-c2ccccc2)c1C1CO1.
What is the InChIKey of 2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid?
The InChIKey is KECNFFJNQMGXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-18(16)13-8-4-7-11(14(13)12-9-17-12)10-5-2-1-3-6-10/h1-8,12H,9H2,(H,15,16).
What are the key properties of 2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid?
2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid has a molecular weight of 260.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-yl)-3-phenylbenzenesulfinic acid is sourced from PubChem (CID 174414424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).