2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid

C15H11NO5S — CID 154037413

IUPAC2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid
SMILESNc1cc2cccc(-c3ccccc3S(=O)(=O)O)c2oc1=O
InChIInChI=1S/C15H11NO5S/c16-12-8-9-4-3-6-11(14(9)21-15(12)17)10-5-1-2-7-13(10)22(18,19)20/h1-8H,16H2,(H,18,19,20)
InChIKeyLQRUCEZLSCHSNV-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.29
Rot. Bonds2

About 2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid

2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid (PubChem CID 154037413) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid
PubChem CID154037413
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid
SMILESNc1cc2cccc(-c3ccccc3S(=O)(=O)O)c2oc1=O
InChIInChI=1S/C15H11NO5S/c16-12-8-9-4-3-6-11(14(9)21-15(12)17)10-5-1-2-7-13(10)22(18,19)20/h1-8H,16H2,(H,18,19,20)
InChIKeyLQRUCEZLSCHSNV-UHFFFAOYSA-N
XLogP2.29
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.29
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

2-(4-amino-2-hydroxyphenyl)benzenesulfonic acid
CID 139847780
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3-amino-8-propan-2-ylchromen-2-one
CID 59144751
2-(3-aminophenyl)benzenesulfonic acid
CID 151953907
3-amino-2-propan-2-ylbenzenesulfonic acid
CID 126686615
8-aminonaphthalene-1,6,7-trisulfonic acid
CID 101310263
naphthalene-1-sulfonic acid
CID 158712346
2-[2-(2-chlorophenyl)phenyl]benzenesulfonic acid
CID 87704061
methanamine;naphthalene-1-sulfonic acid
CID 174421353
anthracene-1-sulfonic acid;hydrofluoride
CID 174515955
2-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
CID 22761566
7,8-diaminonaphthalene-1-sulfonic acid
CID 82254374

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid?
The IUPAC name of 2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid (CID 154037413) is 2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid?
The canonical SMILES for 2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid is Nc1cc2cccc(-c3ccccc3S(=O)(=O)O)c2oc1=O.
What is the InChIKey of 2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid?
The InChIKey is LQRUCEZLSCHSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c16-12-8-9-4-3-6-11(14(9)21-15(12)17)10-5-1-2-7-13(10)22(18,19)20/h1-8H,16H2,(H,18,19,20).
What are the key properties of 2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid?
2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid has a molecular weight of 317.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-oxochromen-8-yl)benzenesulfonic acid is sourced from PubChem (CID 154037413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).