[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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Related Compounds

7-(hydroxymethyl)-3-[4-(hydroxymethyl)phenyl]chromen-4-one
CID 58402386
Daidzein 7-Sulfate Potassium Salt
CID 169436996
[4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate
CID 122463876
3-(3-amino-4-methoxyphenyl)-7-cyclohexyloxychromen-4-one
CID 66572171
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid
CID 162817898
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
7-hydroxy-3-[4-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenoxy]phenyl]chromen-4-one
CID 59021643
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
(4-oxo-3-phenylchromen-7-yl)sulfamic acid
CID 23448951
3-(3,4-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
CID 631176
4-(7-hydroxy-4-oxochromen-3-yl)-2-propan-2-ylbenzenesulfonic acid
CID 10872107
3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one
CID 21270169

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).