sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate

C16H16N3NaO4S — CID 88716372

IUPACsodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate
SMILESCc1cc(C(C)C)c(O)c(-n2nc3ccc(S(=O)(=O)[O-])cc3n2)c1.[Na+]
InChIInChI=1S/C16H17N3O4S.Na/c1-9(2)12-6-10(3)7-15(16(12)20)19-17-13-5-4-11(24(21,22)23)8-14(13)18-19;/h4-9,20H,1-3H3,(H,21,22,23);/q;+1/p-1
InChIKeyZECCHSHKDHFGQJ-UHFFFAOYSA-M
MW369.38 g/mol
LogP-0.53
Rot. Bonds3

About sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate

sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate (PubChem CID 88716372) has the molecular formula C16H16N3NaO4S and a molecular weight of 369.38 g/mol. Its IUPAC name is sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate.

Molecular Properties

Compound Namesodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate
PubChem CID88716372
Molecular FormulaC16H16N3NaO4S
Molecular Weight369.38 g/mol
Exact Mass369.08
IUPAC Namesodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate
SMILESCc1cc(C(C)C)c(O)c(-n2nc3ccc(S(=O)(=O)[O-])cc3n2)c1.[Na+]
InChIInChI=1S/C16H17N3O4S.Na/c1-9(2)12-6-10(3)7-15(16(12)20)19-17-13-5-4-11(24(21,22)23)8-14(13)18-19;/h4-9,20H,1-3H3,(H,21,22,23);/q;+1/p-1
InChIKeyZECCHSHKDHFGQJ-UHFFFAOYSA-M
XLogP-0.53
TPSA108.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate?
The IUPAC name of sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate (CID 88716372) is sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate.
What is the SMILES notation for sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate?
The canonical SMILES for sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate is Cc1cc(C(C)C)c(O)c(-n2nc3ccc(S(=O)(=O)[O-])cc3n2)c1.[Na+].
What is the InChIKey of sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate?
The InChIKey is ZECCHSHKDHFGQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N3O4S.Na/c1-9(2)12-6-10(3)7-15(16(12)20)19-17-13-5-4-11(24(21,22)23)8-14(13)18-19;/h4-9,20H,1-3H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate?
sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate has a molecular weight of 369.38 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-hydroxy-5-methyl-3-propan-2-ylphenyl)benzotriazole-5-sulfonate is sourced from PubChem (CID 88716372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).