sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate

C16H16N3NaO4S — CID 102057290

IUPACsodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate
SMILESCCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1[O-].[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/p-1
InChIKeyXTXADMXOEMEPAC-UHFFFAOYSA-M
MW369.38 g/mol
LogP-0.74
Rot. Bonds4

About sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate

sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate (PubChem CID 102057290) has the molecular formula C16H16N3NaO4S and a molecular weight of 369.38 g/mol. Its IUPAC name is sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate.

Molecular Properties

Compound Namesodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate
PubChem CID102057290
Molecular FormulaC16H16N3NaO4S
Molecular Weight369.38 g/mol
Exact Mass369.08
IUPAC Namesodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate
SMILESCCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1[O-].[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/p-1
InChIKeyXTXADMXOEMEPAC-UHFFFAOYSA-M
XLogP-0.74
TPSA108.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
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 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate?
The IUPAC name of sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate (CID 102057290) is sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate.
What is the SMILES notation for sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate?
The canonical SMILES for sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate is CCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1[O-].[Na+].
What is the InChIKey of sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate?
The InChIKey is XTXADMXOEMEPAC-UHFFFAOYSA-M. 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/p-1.
What are the key properties of sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate?
sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate has a molecular weight of 369.38 g/mol, XLogP of -0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate is sourced from PubChem (CID 102057290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).