(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate

C10H8O7S — CID 163085757

IUPAC(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
SMILESCOc1cc2oc(=O)ccc2cc1OS(=O)(=O)O
InChIInChI=1S/C10H8O7S/c1-15-8-5-7-6(2-3-10(11)16-7)4-9(8)17-18(12,13)14/h2-5H,1H3,(H,12,13,14)
InChIKeyLPHKRAKXBUNTKD-UHFFFAOYSA-N
MW272.23 g/mol
LogP0.98
Rot. Bonds3

About (7-methoxy-2-oxochromen-6-yl) hydrogen sulfate

(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate (PubChem CID 163085757) has the molecular formula C10H8O7S and a molecular weight of 272.23 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-6-yl) hydrogen sulfate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
PubChem CID163085757
Molecular FormulaC10H8O7S
Molecular Weight272.23 g/mol
Exact Mass272.00
IUPAC Name(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
SMILESCOc1cc2oc(=O)ccc2cc1OS(=O)(=O)O
InChIInChI=1S/C10H8O7S/c1-15-8-5-7-6(2-3-10(11)16-7)4-9(8)17-18(12,13)14/h2-5H,1H3,(H,12,13,14)
InChIKeyLPHKRAKXBUNTKD-UHFFFAOYSA-N
XLogP0.98
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxychromen-2-one
CID 159563577
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
3-(6-methoxy-2-oxochromen-7-yl)oxypropyl methanesulfonate
CID 19927657
7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
CID 158863716
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895
4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid
CID 54430844
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate
CID 13963
3-methoxyfuro[3,2-g]chromen-7-one
CID 12896811
7-methoxy-6-nitrochromen-2-one
CID 10656586
2,5-dihydroxy-4-methoxybenzaldehyde;6-hydroxy-7-methoxychromen-2-one
CID 160954791
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163199437

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-6-yl) hydrogen sulfate?
The IUPAC name of (7-methoxy-2-oxochromen-6-yl) hydrogen sulfate (CID 163085757) is (7-methoxy-2-oxochromen-6-yl) hydrogen sulfate.
What is the SMILES notation for (7-methoxy-2-oxochromen-6-yl) hydrogen sulfate?
The canonical SMILES for (7-methoxy-2-oxochromen-6-yl) hydrogen sulfate is COc1cc2oc(=O)ccc2cc1OS(=O)(=O)O.
What is the InChIKey of (7-methoxy-2-oxochromen-6-yl) hydrogen sulfate?
The InChIKey is LPHKRAKXBUNTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O7S/c1-15-8-5-7-6(2-3-10(11)16-7)4-9(8)17-18(12,13)14/h2-5H,1H3,(H,12,13,14).
What are the key properties of (7-methoxy-2-oxochromen-6-yl) hydrogen sulfate?
(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate has a molecular weight of 272.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-6-yl) hydrogen sulfate is sourced from PubChem (CID 163085757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).