[2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate

C16H13NO7S — CID 122463877

IUPAC[2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate
SMILESNc1cc(-c2coc3cc(CO)ccc3c2=O)ccc1OS(=O)(=O)O
InChIInChI=1S/C16H13NO7S/c17-13-6-10(2-4-14(13)24-25(20,21)22)12-8-23-15-5-9(7-18)1-3-11(15)16(12)19/h1-6,8,18H,7,17H2,(H,20,21,22)
InChIKeyMRONZVHHMKGOAX-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.72
Rot. Bonds4

About [2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate

[2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate (PubChem CID 122463877) has the molecular formula C16H13NO7S and a molecular weight of 363.35 g/mol. Its IUPAC name is [2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate
PubChem CID122463877
Molecular FormulaC16H13NO7S
Molecular Weight363.35 g/mol
Exact Mass363.04
IUPAC Name[2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate
SMILESNc1cc(-c2coc3cc(CO)ccc3c2=O)ccc1OS(=O)(=O)O
InChIInChI=1S/C16H13NO7S/c17-13-6-10(2-4-14(13)24-25(20,21)22)12-8-23-15-5-9(7-18)1-3-11(15)16(12)19/h1-6,8,18H,7,17H2,(H,20,21,22)
InChIKeyMRONZVHHMKGOAX-UHFFFAOYSA-N
XLogP1.72
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate?
The IUPAC name of [2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate (CID 122463877) is [2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate.
What is the SMILES notation for [2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate is Nc1cc(-c2coc3cc(CO)ccc3c2=O)ccc1OS(=O)(=O)O.
What is the InChIKey of [2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate?
The InChIKey is MRONZVHHMKGOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7S/c17-13-6-10(2-4-14(13)24-25(20,21)22)12-8-23-15-5-9(7-18)1-3-11(15)16(12)19/h1-6,8,18H,7,17H2,(H,20,21,22).
What are the key properties of [2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate?
[2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate has a molecular weight of 363.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 122463877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).