4-(oxiran-2-yl)benzenesulfinic acid

C8H8O3S — CID 174812376

IUPAC4-(oxiran-2-yl)benzenesulfinic acid
SMILESO=S(O)c1ccc(C2CO2)cc1
InChIInChI=1S/C8H8O3S/c9-12(10)7-3-1-6(2-4-7)8-5-11-8/h1-4,8H,5H2,(H,9,10)
InChIKeyTYVBJWBQVAKDSQ-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.34
Rot. Bonds2

About 4-(oxiran-2-yl)benzenesulfinic acid

4-(oxiran-2-yl)benzenesulfinic acid (PubChem CID 174812376) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 4-(oxiran-2-yl)benzenesulfinic acid.

Molecular Properties

Compound Name4-(oxiran-2-yl)benzenesulfinic acid
PubChem CID174812376
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name4-(oxiran-2-yl)benzenesulfinic acid
SMILESO=S(O)c1ccc(C2CO2)cc1
InChIInChI=1S/C8H8O3S/c9-12(10)7-3-1-6(2-4-7)8-5-11-8/h1-4,8H,5H2,(H,9,10)
InChIKeyTYVBJWBQVAKDSQ-UHFFFAOYSA-N
XLogP1.34
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.34
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 4-(oxiran-2-yl)benzenesulfinic acid?
The IUPAC name of 4-(oxiran-2-yl)benzenesulfinic acid (CID 174812376) is 4-(oxiran-2-yl)benzenesulfinic acid.
What is the SMILES notation for 4-(oxiran-2-yl)benzenesulfinic acid?
The canonical SMILES for 4-(oxiran-2-yl)benzenesulfinic acid is O=S(O)c1ccc(C2CO2)cc1.
What is the InChIKey of 4-(oxiran-2-yl)benzenesulfinic acid?
The InChIKey is TYVBJWBQVAKDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c9-12(10)7-3-1-6(2-4-7)8-5-11-8/h1-4,8H,5H2,(H,9,10).
What are the key properties of 4-(oxiran-2-yl)benzenesulfinic acid?
4-(oxiran-2-yl)benzenesulfinic acid has a molecular weight of 184.22 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-yl)benzenesulfinic acid is sourced from PubChem (CID 174812376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).