3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid

C16H16O7S — CID 131834262

IUPAC3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid
SMILESCOc1ccc(C2Oc3cc(S(=O)O)cc(O)c3CC2O)cc1O
InChIInChI=1S/C16H16O7S/c1-22-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(24(20)21)6-15(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)
InChIKeyJENKBLJXTTYNTJ-UHFFFAOYSA-N
MW352.36 g/mol
LogP1.72
Rot. Bonds3

About 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid

3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid (PubChem CID 131834262) has the molecular formula C16H16O7S and a molecular weight of 352.36 g/mol. Its IUPAC name is 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid.

Molecular Properties

Compound Name3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid
PubChem CID131834262
Molecular FormulaC16H16O7S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid
SMILESCOc1ccc(C2Oc3cc(S(=O)O)cc(O)c3CC2O)cc1O
InChIInChI=1S/C16H16O7S/c1-22-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(24(20)21)6-15(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)
InChIKeyJENKBLJXTTYNTJ-UHFFFAOYSA-N
XLogP1.72
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid?
The IUPAC name of 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid (CID 131834262) is 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid.
What is the SMILES notation for 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid?
The canonical SMILES for 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid is COc1ccc(C2Oc3cc(S(=O)O)cc(O)c3CC2O)cc1O.
What is the InChIKey of 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid?
The InChIKey is JENKBLJXTTYNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7S/c1-22-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(24(20)21)6-15(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21).
What are the key properties of 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid?
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid has a molecular weight of 352.36 g/mol, XLogP of 1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid is sourced from PubChem (CID 131834262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).