2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid

C17H13NO5S — CID 87840534

IUPAC2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid
SMILESNc1cc(C(=O)c2ccccc2)c2c(O)cccc2c1S(=O)(=O)O
InChIInChI=1S/C17H13NO5S/c18-13-9-12(16(20)10-5-2-1-3-6-10)15-11(7-4-8-14(15)19)17(13)24(21,22)23/h1-9,19H,18H2,(H,21,22,23)
InChIKeyPEFGDGLTAYACKB-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.61
Rot. Bonds3

About 2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid

2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid (PubChem CID 87840534) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid
PubChem CID87840534
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid
SMILESNc1cc(C(=O)c2ccccc2)c2c(O)cccc2c1S(=O)(=O)O
InChIInChI=1S/C17H13NO5S/c18-13-9-12(16(20)10-5-2-1-3-6-10)15-11(7-4-8-14(15)19)17(13)24(21,22)23/h1-9,19H,18H2,(H,21,22,23)
InChIKeyPEFGDGLTAYACKB-UHFFFAOYSA-N
XLogP2.61
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid
CID 88705852
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
(2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone
CID 154097101
pyrene-4,5,9,10-tetrasulfonic acid
CID 164519440
3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid
CID 175412507
methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid
CID 70453659
2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid
CID 22357386
(1,4-dihydroxynaphthalen-2-yl)-phenylmethanone
CID 11277063
(2-aminophenyl)-phenylmethanone
CID 158207972
(2-aminophenyl)-phenylmethanone;diphenylmethanone
CID 90112643
3-amino-4-hydroxynaphthalene-1-carboxylic acid
CID 45089646
8-amino-3-hydroxynaphthalene-1,2-disulfonic acid
CID 174828574

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid (CID 87840534) is 2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid is Nc1cc(C(=O)c2ccccc2)c2c(O)cccc2c1S(=O)(=O)O.
What is the InChIKey of 2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is PEFGDGLTAYACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c18-13-9-12(16(20)10-5-2-1-3-6-10)15-11(7-4-8-14(15)19)17(13)24(21,22)23/h1-9,19H,18H2,(H,21,22,23).
What are the key properties of 2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid?
2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 343.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 87840534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).