sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid

C16H17N3NaO4S+ — CID 57494948

IUPACsodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
SMILESCCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O.[Na+]
InChIInChI=1S/C16H17N3O4S.Na/c1-3-10(2)12-8-11(24(21,22)23)9-15(16(12)20)19-17-13-6-4-5-7-14(13)18-19;/h4-10,20H,3H2,1-2H3,(H,21,22,23);/q;+1
InChIKeyXTXADMXOEMEPAC-UHFFFAOYSA-N
MW370.39 g/mol
LogP-0.11
Rot. Bonds4

About sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid

sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid (PubChem CID 57494948) has the molecular formula C16H17N3NaO4S+ and a molecular weight of 370.39 g/mol. Its IUPAC name is sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Namesodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
PubChem CID57494948
Molecular FormulaC16H17N3NaO4S+
Molecular Weight370.39 g/mol
Exact Mass370.08
IUPAC Namesodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
SMILESCCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O.[Na+]
InChIInChI=1S/C16H17N3O4S.Na/c1-3-10(2)12-8-11(24(21,22)23)9-15(16(12)20)19-17-13-6-4-5-7-14(13)18-19;/h4-10,20H,3H2,1-2H3,(H,21,22,23);/q;+1
InChIKeyXTXADMXOEMEPAC-UHFFFAOYSA-N
XLogP-0.11
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid?
The IUPAC name of sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid (CID 57494948) is sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid?
The canonical SMILES for sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid is CCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O.[Na+].
What is the InChIKey of sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid?
The InChIKey is XTXADMXOEMEPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S.Na/c1-3-10(2)12-8-11(24(21,22)23)9-15(16(12)20)19-17-13-6-4-5-7-14(13)18-19;/h4-10,20H,3H2,1-2H3,(H,21,22,23);/q;+1.
What are the key properties of sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid?
sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid has a molecular weight of 370.39 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 57494948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).