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

C16H18N3NaO4S — CID 173057927

IUPACsodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride
SMILESCCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O.[H-].[Na+]
InChIInChI=1S/C16H17N3O4S.Na.H/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;-1
InChIKeyTZFNIEADZPRLPT-UHFFFAOYSA-N
MW371.39 g/mol
LogP0.00
Rot. Bonds4

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

sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride (PubChem CID 173057927) has the molecular formula C16H18N3NaO4S and a molecular weight of 371.39 g/mol. Its IUPAC name is sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride
PubChem CID173057927
Molecular FormulaC16H18N3NaO4S
Molecular Weight371.39 g/mol
Exact Mass371.09
IUPAC Namesodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride
SMILESCCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O.[H-].[Na+]
InChIInChI=1S/C16H17N3O4S.Na.H/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;-1
InChIKeyTZFNIEADZPRLPT-UHFFFAOYSA-N
XLogP0.00
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.00
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;hydride?
The IUPAC name of sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride (CID 173057927) is sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride?
The canonical SMILES for sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride is CCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O.[H-].[Na+].
What is the InChIKey of sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride?
The InChIKey is TZFNIEADZPRLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S.Na.H/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;-1.
What are the key properties of sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride?
sodium;3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid;hydride has a molecular weight of 371.39 g/mol, XLogP of 0.00, 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;hydride is sourced from PubChem (CID 173057927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).