5-amino-2-hydroxy-3-sulfobenzoic acid;azane

C7H13N3O6S — CID 88831119

IUPAC5-amino-2-hydroxy-3-sulfobenzoic acid;azane
SMILESN.N.Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H7NO6S.2H3N/c8-3-1-4(7(10)11)6(9)5(2-3)15(12,13)14;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);2*1H3
InChIKeyUYHONDDTCBYPKG-UHFFFAOYSA-N
MW267.26 g/mol
LogP0.24
Rot. Bonds2

About 5-amino-2-hydroxy-3-sulfobenzoic acid;azane

5-amino-2-hydroxy-3-sulfobenzoic acid;azane (PubChem CID 88831119) has the molecular formula C7H13N3O6S and a molecular weight of 267.26 g/mol. Its IUPAC name is 5-amino-2-hydroxy-3-sulfobenzoic acid;azane.

Molecular Properties

Compound Name5-amino-2-hydroxy-3-sulfobenzoic acid;azane
PubChem CID88831119
Molecular FormulaC7H13N3O6S
Molecular Weight267.26 g/mol
Exact Mass267.05
IUPAC Name5-amino-2-hydroxy-3-sulfobenzoic acid;azane
SMILESN.N.Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H7NO6S.2H3N/c8-3-1-4(7(10)11)6(9)5(2-3)15(12,13)14;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);2*1H3
InChIKeyUYHONDDTCBYPKG-UHFFFAOYSA-N
XLogP0.24
TPSA207.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.26
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid
CID 53424613
2,5-diamino-4-sulfobenzoic acid
CID 22399010
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid
CID 139959851
3,5-bis(chlorosulfonyl)-2-hydroxybenzoic acid
CID 13026920
5-amino-2-hydroxy-3-methoxybenzoic acid
CID 50883012
calcium;hydride;2-hydroxy-3-sulfobenzoic acid
CID 173091551
1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid
CID 5250962
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
disodium;4-amino-2-oxido-6-sulfobenzoate
CID 101305665
5-amino-2-hydroxy-3-prop-2-enylbenzoic acid
CID 67985196

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-hydroxy-3-sulfobenzoic acid;azane?
The IUPAC name of 5-amino-2-hydroxy-3-sulfobenzoic acid;azane (CID 88831119) is 5-amino-2-hydroxy-3-sulfobenzoic acid;azane.
What is the SMILES notation for 5-amino-2-hydroxy-3-sulfobenzoic acid;azane?
The canonical SMILES for 5-amino-2-hydroxy-3-sulfobenzoic acid;azane is N.N.Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-hydroxy-3-sulfobenzoic acid;azane?
The InChIKey is UYHONDDTCBYPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO6S.2H3N/c8-3-1-4(7(10)11)6(9)5(2-3)15(12,13)14;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);2*1H3.
What are the key properties of 5-amino-2-hydroxy-3-sulfobenzoic acid;azane?
5-amino-2-hydroxy-3-sulfobenzoic acid;azane has a molecular weight of 267.26 g/mol, XLogP of 0.24, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-hydroxy-3-sulfobenzoic acid;azane is sourced from PubChem (CID 88831119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).