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

C17H13NO5S — CID 88705852

IUPAC3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)c(O)c2ccccc2c1C(=O)c1ccccc1
InChIInChI=1S/C17H13NO5S/c18-14-13(15(19)10-6-2-1-3-7-10)11-8-4-5-9-12(11)16(20)17(14)24(21,22)23/h1-9,20H,18H2,(H,21,22,23)
InChIKeyKYSOEPWMBDHGIB-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.61
Rot. Bonds3

About 3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid

3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid (PubChem CID 88705852) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid
PubChem CID88705852
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)c(O)c2ccccc2c1C(=O)c1ccccc1
InChIInChI=1S/C17H13NO5S/c18-14-13(15(19)10-6-2-1-3-7-10)11-8-4-5-9-12(11)16(20)17(14)24(21,22)23/h1-9,20H,18H2,(H,21,22,23)
InChIKeyKYSOEPWMBDHGIB-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': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid
CID 22357386
(2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone
CID 154097101
3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
CID 154002807
3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid
CID 175412507
2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid
CID 87840534
3,4-diaminonaphthalene-1,2-disulfonic acid
CID 3017322
3-amino-1,4-dihydroxynaphthalene-2-carboxylic acid
CID 101198518
diphenylmethanone;naphthalene-1,2,3,4-tetracarboxylic acid
CID 70582995
4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid
CID 139899447
methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid
CID 70453659
diphenylmethanone;hydron;fluoride
CID 21465824
diphenylmethanone
CID 3102

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid (CID 88705852) is 3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid is Nc1c(S(=O)(=O)O)c(O)c2ccccc2c1C(=O)c1ccccc1.
What is the InChIKey of 3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is KYSOEPWMBDHGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c18-14-13(15(19)10-6-2-1-3-7-10)11-8-4-5-9-12(11)16(20)17(14)24(21,22)23/h1-9,20H,18H2,(H,21,22,23).
What are the key properties of 3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid?
3-amino-4-benzoyl-1-hydroxynaphthalene-2-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 3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 88705852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).