3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate

C17H13N2O4S- — CID 135984927

IUPAC3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESCc1ccc2c(/N=N/c3cccc(S(=O)(=O)[O-])c3)c(O)ccc2c1
InChIInChI=1S/C17H14N2O4S/c1-11-5-7-15-12(9-11)6-8-16(20)17(15)19-18-13-3-2-4-14(10-13)24(21,22)23/h2-10,20H,1H3,(H,21,22,23)/p-1/b19-18+
InChIKeyLSJXBECJXXZVEE-VHEBQXMUSA-M
MW341.37 g/mol
LogP4.17
Rot. Bonds3

About 3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate

3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate (PubChem CID 135984927) has the molecular formula C17H13N2O4S- and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Name3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
PubChem CID135984927
Molecular FormulaC17H13N2O4S-
Molecular Weight341.37 g/mol
Exact Mass341.06
IUPAC Name3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESCc1ccc2c(/N=N/c3cccc(S(=O)(=O)[O-])c3)c(O)ccc2c1
InChIInChI=1S/C17H14N2O4S/c1-11-5-7-15-12(9-11)6-8-16(20)17(15)19-18-13-3-2-4-14(10-13)24(21,22)23/h2-10,20H,1H3,(H,21,22,23)/p-1/b19-18+
InChIKeyLSJXBECJXXZVEE-VHEBQXMUSA-M
XLogP4.17
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170839374
CID 170839374
6-methyl-1-phenyldiazenylnaphthalen-2-ol
CID 135829765
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135801975
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
CID 170850429
CID 170850429
cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
CID 139171779
carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate?
The IUPAC name of 3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate (CID 135984927) is 3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate.
What is the SMILES notation for 3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate?
The canonical SMILES for 3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate is Cc1ccc2c(/N=N/c3cccc(S(=O)(=O)[O-])c3)c(O)ccc2c1.
What is the InChIKey of 3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate?
The InChIKey is LSJXBECJXXZVEE-VHEBQXMUSA-M. The full InChI is InChI=1S/C17H14N2O4S/c1-11-5-7-15-12(9-11)6-8-16(20)17(15)19-18-13-3-2-4-14(10-13)24(21,22)23/h2-10,20H,1H3,(H,21,22,23)/p-1/b19-18+.
What are the key properties of 3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate?
3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate has a molecular weight of 341.37 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate is sourced from PubChem (CID 135984927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).