phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate

C14H12O5S — CID 54344337

IUPACphenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate
SMILESO=S(C=Cc1ccc(O)c(O)c1)OOc1ccccc1
InChIInChI=1S/C14H12O5S/c15-13-7-6-11(10-14(13)16)8-9-20(17)19-18-12-4-2-1-3-5-12/h1-10,15-16H
InChIKeyUBFHKOYJHGCMRA-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.74
Rot. Bonds5

About phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate

phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate (PubChem CID 54344337) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate.

Molecular Properties

Compound Namephenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate
PubChem CID54344337
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Namephenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate
SMILESO=S(C=Cc1ccc(O)c(O)c1)OOc1ccccc1
InChIInChI=1S/C14H12O5S/c15-13-7-6-11(10-14(13)16)8-9-20(17)19-18-12-4-2-1-3-5-12/h1-10,15-16H
InChIKeyUBFHKOYJHGCMRA-UHFFFAOYSA-N
XLogP2.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate?
The IUPAC name of phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate (CID 54344337) is phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate.
What is the SMILES notation for phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate?
The canonical SMILES for phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate is O=S(C=Cc1ccc(O)c(O)c1)OOc1ccccc1.
What is the InChIKey of phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate?
The InChIKey is UBFHKOYJHGCMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c15-13-7-6-11(10-14(13)16)8-9-20(17)19-18-12-4-2-1-3-5-12/h1-10,15-16H.
What are the key properties of phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate?
phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate has a molecular weight of 292.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxy 2-(3,4-dihydroxyphenyl)ethenesulfinate is sourced from PubChem (CID 54344337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).