6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid

C17H13N3O4S — CID 102249844

IUPAC6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid
SMILESCc1ccc2nn(-c3c(O)ccc4cc(S(=O)(=O)O)ccc34)nc2c1
InChIInChI=1S/C17H13N3O4S/c1-10-2-6-14-15(8-10)19-20(18-14)17-13-5-4-12(25(22,23)24)9-11(13)3-7-16(17)21/h2-9,21H,1H3,(H,22,23,24)
InChIKeyHOCMMBRSJPUPRV-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.83
Rot. Bonds2

About 6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid

6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid (PubChem CID 102249844) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid
PubChem CID102249844
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid
SMILESCc1ccc2nn(-c3c(O)ccc4cc(S(=O)(=O)O)ccc34)nc2c1
InChIInChI=1S/C17H13N3O4S/c1-10-2-6-14-15(8-10)19-20(18-14)17-13-5-4-12(25(22,23)24)9-11(13)3-7-16(17)21/h2-9,21H,1H3,(H,22,23,24)
InChIKeyHOCMMBRSJPUPRV-UHFFFAOYSA-N
XLogP2.83
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.83
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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Related Compounds

5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid
CID 102249837
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
5-methyl-2-(5-methylbenzotriazol-2-yl)phenol
CID 54003664
CID 87126465
CID 87126465
6-hydroxy-5-nitrosonaphthalene-2-sulfonic acid;iron
CID 175582411
2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid
CID 59449330
5-chloro-6-methylnaphthalene-2-sulfonic acid
CID 66519781
6-hydroxy-5-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 56990189
2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid
CID 163415595
5-ethyl-2-(2-hydroxy-5-methylphenyl)benzotriazole-4-sulfonic acid
CID 22935695
naphthalene-2,3,6-trisulfonic acid
CID 42609669

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid?
The IUPAC name of 6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid (CID 102249844) is 6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid?
The canonical SMILES for 6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid is Cc1ccc2nn(-c3c(O)ccc4cc(S(=O)(=O)O)ccc34)nc2c1.
What is the InChIKey of 6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid?
The InChIKey is HOCMMBRSJPUPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-10-2-6-14-15(8-10)19-20(18-14)17-13-5-4-12(25(22,23)24)9-11(13)3-7-16(17)21/h2-9,21H,1H3,(H,22,23,24).
What are the key properties of 6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid?
6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid has a molecular weight of 355.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 102249844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).