[2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate

C15H10O10S2 — CID 70681884

IUPAC[2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate
SMILESO=c1c(OS(=O)(=O)O)c(-c2ccccc2OS(=O)(=O)O)oc2ccccc12
InChIInChI=1S/C15H10O10S2/c16-13-9-5-1-3-7-11(9)23-14(15(13)25-27(20,21)22)10-6-2-4-8-12(10)24-26(17,18)19/h1-8H,(H,17,18,19)(H,20,21,22)
InChIKeyYZOSGNUYXKJJSD-UHFFFAOYSA-N
MW414.37 g/mol
LogP1.82
Rot. Bonds5

About [2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate

[2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate (PubChem CID 70681884) has the molecular formula C15H10O10S2 and a molecular weight of 414.37 g/mol. Its IUPAC name is [2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate
PubChem CID70681884
Molecular FormulaC15H10O10S2
Molecular Weight414.37 g/mol
Exact Mass413.97
IUPAC Name[2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate
SMILESO=c1c(OS(=O)(=O)O)c(-c2ccccc2OS(=O)(=O)O)oc2ccccc12
InChIInChI=1S/C15H10O10S2/c16-13-9-5-1-3-7-11(9)23-14(15(13)25-27(20,21)22)10-6-2-4-8-12(10)24-26(17,18)19/h1-8H,(H,17,18,19)(H,20,21,22)
InChIKeyYZOSGNUYXKJJSD-UHFFFAOYSA-N
XLogP1.82
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate?
The IUPAC name of [2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate (CID 70681884) is [2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate.
What is the SMILES notation for [2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate?
The canonical SMILES for [2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate is O=c1c(OS(=O)(=O)O)c(-c2ccccc2OS(=O)(=O)O)oc2ccccc12.
What is the InChIKey of [2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate?
The InChIKey is YZOSGNUYXKJJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O10S2/c16-13-9-5-1-3-7-11(9)23-14(15(13)25-27(20,21)22)10-6-2-4-8-12(10)24-26(17,18)19/h1-8H,(H,17,18,19)(H,20,21,22).
What are the key properties of [2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate?
[2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate has a molecular weight of 414.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate is sourced from PubChem (CID 70681884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).