5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one

C17H14O7S — CID 57405632

IUPAC5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCOc1c(O)cc2oc(-c3ccc(S(C)(=O)=O)cc3)cc(=O)c2c1O
InChIInChI=1S/C17H14O7S/c1-23-17-12(19)8-14-15(16(17)20)11(18)7-13(24-14)9-3-5-10(6-4-9)25(2,21)22/h3-8,19-20H,1-2H3
InChIKeyNVIIVUGBYXIVJT-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.28
Rot. Bonds3

About 5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one

5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 57405632) has the molecular formula C17H14O7S and a molecular weight of 362.36 g/mol. Its IUPAC name is 5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID57405632
Molecular FormulaC17H14O7S
Molecular Weight362.36 g/mol
Exact Mass362.05
IUPAC Name5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCOc1c(O)cc2oc(-c3ccc(S(C)(=O)=O)cc3)cc(=O)c2c1O
InChIInChI=1S/C17H14O7S/c1-23-17-12(19)8-14-15(16(17)20)11(18)7-13(24-14)9-3-5-10(6-4-9)25(2,21)22/h3-8,19-20H,1-2H3
InChIKeyNVIIVUGBYXIVJT-UHFFFAOYSA-N
XLogP2.28
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate
CID 71483946
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 68743449
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N-ethyl-N-methylcarbamate
CID 71483995
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate
CID 71483998
2-(4-fluorophenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 57405805
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-nitrosochromen-4-one
CID 130383696
ethane;6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
CID 145053465
5,7-dihydroxy-6-methoxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163025590
6-acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 162875618
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 3084390
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one (CID 57405632) is 5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one is COc1c(O)cc2oc(-c3ccc(S(C)(=O)=O)cc3)cc(=O)c2c1O.
What is the InChIKey of 5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is NVIIVUGBYXIVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7S/c1-23-17-12(19)8-14-15(16(17)20)11(18)7-13(24-14)9-3-5-10(6-4-9)25(2,21)22/h3-8,19-20H,1-2H3.
What are the key properties of 5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one?
5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 362.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 57405632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).