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

C15H10O10S — CID 12978681

IUPAC2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
SMILESO=c1c(O)c(-c2cc(S(=O)(=O)O)c(O)cc2O)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O10S/c16-5-1-9(19)12-10(2-5)25-15(14(21)13(12)20)6-3-11(26(22,23)24)8(18)4-7(6)17/h1-4,16-19,21H,(H,22,23,24)
InChIKeyPKAQEIQKUZQKHK-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.23
Rot. Bonds2

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

2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid (PubChem CID 12978681) has the molecular formula C15H10O10S and a molecular weight of 382.30 g/mol. Its IUPAC name is 2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
PubChem CID12978681
Molecular FormulaC15H10O10S
Molecular Weight382.30 g/mol
Exact Mass382.00
IUPAC Name2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
SMILESO=c1c(O)c(-c2cc(S(=O)(=O)O)c(O)cc2O)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O10S/c16-5-1-9(19)12-10(2-5)25-15(14(21)13(12)20)6-3-11(26(22,23)24)8(18)4-7(6)17/h1-4,16-19,21H,(H,22,23,24)
InChIKeyPKAQEIQKUZQKHK-UHFFFAOYSA-N
XLogP1.23
TPSA185.73 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.30
LogP ≤ 51.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
CID 101243369
cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 70292403
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
3,5,7-trihydroxy-2-(4-iodophenyl)chromen-4-one
CID 10453329
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
4-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzoic acid
CID 86205753

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid?
The IUPAC name of 2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid (CID 12978681) is 2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid?
The canonical SMILES for 2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid is O=c1c(O)c(-c2cc(S(=O)(=O)O)c(O)cc2O)oc2cc(O)cc(O)c12.
What is the InChIKey of 2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid?
The InChIKey is PKAQEIQKUZQKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O10S/c16-5-1-9(19)12-10(2-5)25-15(14(21)13(12)20)6-3-11(26(22,23)24)8(18)4-7(6)17/h1-4,16-19,21H,(H,22,23,24).
What are the key properties of 2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid?
2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid has a molecular weight of 382.30 g/mol, XLogP of 1.23, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid is sourced from PubChem (CID 12978681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).