bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid

C30H22O12S — CID 174670813

IUPACbis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
SMILESO=S(=O)(O)O.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
InChIInChI=1S/2C15H10O4.H2O4S/c2*16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9;1-5(2,3)4/h2*1-8,16-17H;(H2,1,2,3,4)
InChIKeyNFLGYIJYYLGMCC-UHFFFAOYSA-N
MW606.56 g/mol
LogP5.09
Rot. Bonds2

About bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid

bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid (PubChem CID 174670813) has the molecular formula C30H22O12S and a molecular weight of 606.56 g/mol. Its IUPAC name is bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid.

Molecular Properties

Compound Namebis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
PubChem CID174670813
Molecular FormulaC30H22O12S
Molecular Weight606.56 g/mol
Exact Mass606.08
IUPAC Namebis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
SMILESO=S(=O)(O)O.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
InChIInChI=1S/2C15H10O4.H2O4S/c2*16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9;1-5(2,3)4/h2*1-8,16-17H;(H2,1,2,3,4)
InChIKeyNFLGYIJYYLGMCC-UHFFFAOYSA-N
XLogP5.09
TPSA215.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.56
LogP ≤ 55.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
2-(3-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5480905
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
5,7-dihydroxy-2-[3-(4-hydroxyphenyl)phenyl]chromen-4-one
CID 155754085
CID 172853606
CID 172853606
5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 159238028
7-anilino-5-hydroxy-2-phenylchromen-4-one
CID 164946024
[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid
CID 71504390
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
5,7-dihydroxy-4-oxo-2-phenylchromene-6-carbaldehyde
CID 134156790

Frequently Asked Questions

What is the IUPAC name of bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid?
The IUPAC name of bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid (CID 174670813) is bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid.
What is the SMILES notation for bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid?
The canonical SMILES for bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid is O=S(=O)(O)O.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12.O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12.
What is the InChIKey of bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid?
The InChIKey is NFLGYIJYYLGMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10O4.H2O4S/c2*16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9;1-5(2,3)4/h2*1-8,16-17H;(H2,1,2,3,4).
What are the key properties of bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid?
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid has a molecular weight of 606.56 g/mol, XLogP of 5.09, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid is sourced from PubChem (CID 174670813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).