(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate

C10H8O10S2 — CID 13963

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IUPAC(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc12
InChIInChI=1S/C10H8O10S2/c1-5-2-10(11)18-7-4-9(20-22(15,16)17)8(3-6(5)7)19-21(12,13)14/h2-4H,1H3,(H,12,13,14)(H,15,16,17)
InChIKeySZNQDPUZKFSCNG-UHFFFAOYSA-N
MW352.30 g/mol
LogP0.46
Rot. Bonds4

About (4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate

(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate (PubChem CID 13963) has the molecular formula C10H8O10S2 and a molecular weight of 352.30 g/mol. Its IUPAC name is (4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate.

Molecular Properties

Compound Name(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate
PubChem CID13963
Molecular FormulaC10H8O10S2
Molecular Weight352.30 g/mol
Exact Mass351.96
IUPAC Name(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc12
InChIInChI=1S/C10H8O10S2/c1-5-2-10(11)18-7-4-9(20-22(15,16)17)8(3-6(5)7)19-21(12,13)14/h2-4H,1H3,(H,12,13,14)(H,15,16,17)
InChIKeySZNQDPUZKFSCNG-UHFFFAOYSA-N
XLogP0.46
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-bis(1-hydroxyethoxy)-4-methylchromen-2-one
CID 20526547
6-acetyl-7-methoxy-4-methylchromen-2-one
CID 15290605
7-hydroxy-4-methylchromen-2-one;methanesulfonic acid
CID 88677960
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508
(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
CID 163085757
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
6-[hydroxy(oxido)amino]-7-methoxy-4-methylchromen-2-one
CID 21140803
7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one
CID 10618237
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate?
The IUPAC name of (4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate (CID 13963) is (4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate.
What is the SMILES notation for (4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate?
The canonical SMILES for (4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate is Cc1cc(=O)oc2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc12.
What is the InChIKey of (4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate?
The InChIKey is SZNQDPUZKFSCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O10S2/c1-5-2-10(11)18-7-4-9(20-22(15,16)17)8(3-6(5)7)19-21(12,13)14/h2-4H,1H3,(H,12,13,14)(H,15,16,17).
What are the key properties of (4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate?
(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate has a molecular weight of 352.30 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate is sourced from PubChem (CID 13963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).