3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid

C15H10O9S — CID 101243369

IUPAC3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
SMILESO=c1c(O)c(-c2cc(O)cc(S(=O)(=O)O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O9S/c16-7-1-6(2-9(3-7)25(21,22)23)15-14(20)13(19)12-10(18)4-8(17)5-11(12)24-15/h1-5,16-18,20H,(H,21,22,23)
InChIKeyHAOPPRVNVJLKHJ-UHFFFAOYSA-N
MW366.30 g/mol
LogP1.53
Rot. Bonds2

About 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid

3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid (PubChem CID 101243369) has the molecular formula C15H10O9S and a molecular weight of 366.30 g/mol. Its IUPAC name is 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
PubChem CID101243369
Molecular FormulaC15H10O9S
Molecular Weight366.30 g/mol
Exact Mass366.00
IUPAC Name3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
SMILESO=c1c(O)c(-c2cc(O)cc(S(=O)(=O)O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O9S/c16-7-1-6(2-9(3-7)25(21,22)23)15-14(20)13(19)12-10(18)4-8(17)5-11(12)24-15/h1-5,16-18,20H,(H,21,22,23)
InChIKeyHAOPPRVNVJLKHJ-UHFFFAOYSA-N
XLogP1.53
TPSA165.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
CID 12978681
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid
CID 86205753
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
3,5,7-trihydroxy-2-(4-iodophenyl)chromen-4-one
CID 10453329
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid?
The IUPAC name of 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid (CID 101243369) is 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid is O=c1c(O)c(-c2cc(O)cc(S(=O)(=O)O)c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid?
The InChIKey is HAOPPRVNVJLKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O9S/c16-7-1-6(2-9(3-7)25(21,22)23)15-14(20)13(19)12-10(18)4-8(17)5-11(12)24-15/h1-5,16-18,20H,(H,21,22,23).
What are the key properties of 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid?
3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid has a molecular weight of 366.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid is sourced from PubChem (CID 101243369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).