4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid

C13H16O5S2 — CID 130460972

IUPAC4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid
SMILESO=S(O)c1ccc(S(=O)(=O)CC2=CCCOCC2)cc1
InChIInChI=1S/C13H16O5S2/c14-19(15)12-3-5-13(6-4-12)20(16,17)10-11-2-1-8-18-9-7-11/h2-6H,1,7-10H2,(H,14,15)
InChIKeyKUKICRPOTYAGTK-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.78
Rot. Bonds4

About 4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid

4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid (PubChem CID 130460972) has the molecular formula C13H16O5S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid.

Molecular Properties

Compound Name4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid
PubChem CID130460972
Molecular FormulaC13H16O5S2
Molecular Weight316.40 g/mol
Exact Mass316.04
IUPAC Name4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid
SMILESO=S(O)c1ccc(S(=O)(=O)CC2=CCCOCC2)cc1
InChIInChI=1S/C13H16O5S2/c14-19(15)12-3-5-13(6-4-12)20(16,17)10-11-2-1-8-18-9-7-11/h2-6H,1,7-10H2,(H,14,15)
InChIKeyKUKICRPOTYAGTK-UHFFFAOYSA-N
XLogP1.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid?
The IUPAC name of 4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid (CID 130460972) is 4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid.
What is the SMILES notation for 4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid?
The canonical SMILES for 4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid is O=S(O)c1ccc(S(=O)(=O)CC2=CCCOCC2)cc1.
What is the InChIKey of 4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid?
The InChIKey is KUKICRPOTYAGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S2/c14-19(15)12-3-5-13(6-4-12)20(16,17)10-11-2-1-8-18-9-7-11/h2-6H,1,7-10H2,(H,14,15).
What are the key properties of 4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid?
4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid has a molecular weight of 316.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,6,7-tetrahydrooxepin-4-ylmethylsulfonyl)benzenesulfinic acid is sourced from PubChem (CID 130460972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).