[(2-oxochromen-3-yl)methylamino]methanesulfonic acid

C11H11NO5S — CID 167094488

IUPAC[(2-oxochromen-3-yl)methylamino]methanesulfonic acid
SMILESO=c1oc2ccccc2cc1CNCS(=O)(=O)O
InChIInChI=1S/C11H11NO5S/c13-11-9(6-12-7-18(14,15)16)5-8-3-1-2-4-10(8)17-11/h1-5,12H,6-7H2,(H,14,15,16)
InChIKeyQNOLGUMVPQZALU-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.73
Rot. Bonds4

About [(2-oxochromen-3-yl)methylamino]methanesulfonic acid

[(2-oxochromen-3-yl)methylamino]methanesulfonic acid (PubChem CID 167094488) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is [(2-oxochromen-3-yl)methylamino]methanesulfonic acid.

Molecular Properties

Compound Name[(2-oxochromen-3-yl)methylamino]methanesulfonic acid
PubChem CID167094488
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name[(2-oxochromen-3-yl)methylamino]methanesulfonic acid
SMILESO=c1oc2ccccc2cc1CNCS(=O)(=O)O
InChIInChI=1S/C11H11NO5S/c13-11-9(6-12-7-18(14,15)16)5-8-3-1-2-4-10(8)17-11/h1-5,12H,6-7H2,(H,14,15,16)
InChIKeyQNOLGUMVPQZALU-UHFFFAOYSA-N
XLogP0.73
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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acetic acid;3-(hydroxymethyl)chromen-2-one
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3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one
CID 50941827
3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one
CID 87103222
3-(2-bromoethyl)chromen-2-one;methanamine
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3-[(2-hydroxy-5-methylphenyl)methyl]chromen-2-one
CID 10355547
N-methylpropan-2-amine;3-(2-methylpropyl)chromen-2-one;molecular hydrogen
CID 170712291
3-[2-(4-ethoxyphenyl)-2-oxoethyl]chromen-2-one
CID 4087917
2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine
CID 167094657

Frequently Asked Questions

What is the IUPAC name of [(2-oxochromen-3-yl)methylamino]methanesulfonic acid?
The IUPAC name of [(2-oxochromen-3-yl)methylamino]methanesulfonic acid (CID 167094488) is [(2-oxochromen-3-yl)methylamino]methanesulfonic acid.
What is the SMILES notation for [(2-oxochromen-3-yl)methylamino]methanesulfonic acid?
The canonical SMILES for [(2-oxochromen-3-yl)methylamino]methanesulfonic acid is O=c1oc2ccccc2cc1CNCS(=O)(=O)O.
What is the InChIKey of [(2-oxochromen-3-yl)methylamino]methanesulfonic acid?
The InChIKey is QNOLGUMVPQZALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c13-11-9(6-12-7-18(14,15)16)5-8-3-1-2-4-10(8)17-11/h1-5,12H,6-7H2,(H,14,15,16).
What are the key properties of [(2-oxochromen-3-yl)methylamino]methanesulfonic acid?
[(2-oxochromen-3-yl)methylamino]methanesulfonic acid has a molecular weight of 269.28 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-oxochromen-3-yl)methylamino]methanesulfonic acid is sourced from PubChem (CID 167094488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).