sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride

C13H12N3NaO5S — CID 173035575

IUPACsodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride
SMILESCOc1cc(O)c(-n2nnc3ccccc32)cc1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C13H11N3O5S.Na.H/c1-21-12-7-11(17)10(6-13(12)22(18,19)20)16-9-5-3-2-4-8(9)14-15-16;;/h2-7,17H,1H3,(H,18,19,20);;/q;+1;-1
InChIKeyYQVDUPAUVLCXAN-UHFFFAOYSA-N
MW345.31 g/mol
LogP-1.50
Rot. Bonds3

About sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride

sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride (PubChem CID 173035575) has the molecular formula C13H12N3NaO5S and a molecular weight of 345.31 g/mol. Its IUPAC name is sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride
PubChem CID173035575
Molecular FormulaC13H12N3NaO5S
Molecular Weight345.31 g/mol
Exact Mass345.04
IUPAC Namesodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride
SMILESCOc1cc(O)c(-n2nnc3ccccc32)cc1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C13H11N3O5S.Na.H/c1-21-12-7-11(17)10(6-13(12)22(18,19)20)16-9-5-3-2-4-8(9)14-15-16;;/h2-7,17H,1H3,(H,18,19,20);;/q;+1;-1
InChIKeyYQVDUPAUVLCXAN-UHFFFAOYSA-N
XLogP-1.50
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)benzotriazole
CID 53415460
2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde
CID 155936683
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
4-hydroxy-6-methoxybenzene-1,3-disulfonic acid
CID 14197010
1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 175194463
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
4-(benzotriazol-1-ylmethyl)-2-methoxyphenol
CID 6498136
disodium;hydride;4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid
CID 173197919
1-hydroxybenzotriazole;methanesulfonic acid
CID 23179795

Frequently Asked Questions

What is the IUPAC name of sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride?
The IUPAC name of sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride (CID 173035575) is sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride?
The canonical SMILES for sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride is COc1cc(O)c(-n2nnc3ccccc32)cc1S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride?
The InChIKey is YQVDUPAUVLCXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S.Na.H/c1-21-12-7-11(17)10(6-13(12)22(18,19)20)16-9-5-3-2-4-8(9)14-15-16;;/h2-7,17H,1H3,(H,18,19,20);;/q;+1;-1.
What are the key properties of sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride?
sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride has a molecular weight of 345.31 g/mol, XLogP of -1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride is sourced from PubChem (CID 173035575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).