sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one

C14H12O9S — CID 18530356

IUPACsulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
SMILESCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12.O=S(=O)(O)O
InChIInChI=1S/C14H10O5.H2O4S/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14;1-5(2,3)4/h2-5,15-17H,1H3;(H2,1,2,3,4)
InChIKeyUVWANBSDFYPPRR-UHFFFAOYSA-N
MW356.31 g/mol
LogP1.67
Rot. Bonds

About sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one

sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one (PubChem CID 18530356) has the molecular formula C14H12O9S and a molecular weight of 356.31 g/mol. Its IUPAC name is sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one.

Molecular Properties

Compound Namesulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
PubChem CID18530356
Molecular FormulaC14H12O9S
Molecular Weight356.31 g/mol
Exact Mass356.02
IUPAC Namesulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
SMILESCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12.O=S(=O)(O)O
InChIInChI=1S/C14H10O5.H2O4S/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14;1-5(2,3)4/h2-5,15-17H,1H3;(H2,1,2,3,4)
InChIKeyUVWANBSDFYPPRR-UHFFFAOYSA-N
XLogP1.67
TPSA165.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide
CID 71673882
9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 2931798
9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215142
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215129
2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one
CID 144608396
9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215126
2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
CID 137316141
2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one
CID 2931720
7-hydroxy-3,4-dimethyl-2-oxochromene-6-sulfonyl chloride
CID 121006290
[3-(6,7-dihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 131837275
6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231346
7-bromo-2-(2-hydroxyphenyl)-6-methylchromen-4-one
CID 100964512

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one?
The IUPAC name of sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one (CID 18530356) is sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one.
What is the SMILES notation for sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one?
The canonical SMILES for sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one is Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one?
The InChIKey is UVWANBSDFYPPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5.H2O4S/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14;1-5(2,3)4/h2-5,15-17H,1H3;(H2,1,2,3,4).
What are the key properties of sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one?
sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one has a molecular weight of 356.31 g/mol, XLogP of 1.67, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one is sourced from PubChem (CID 18530356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).