sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate

C17H13N2NaO4S — CID 135414420

IUPACsodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])ccc1/N=N/c1c(O)ccc2ccccc12.[Na+]
InChIInChI=1S/C17H14N2O4S.Na/c1-11-10-13(24(21,22)23)7-8-15(11)18-19-17-14-5-3-2-4-12(14)6-9-16(17)20;/h2-10,20H,1H3,(H,21,22,23);/q;+1/p-1/b19-18+;
InChIKeyWPWNIQBSYQVEKJ-LTRPLHCISA-M
MW364.36 g/mol
LogP1.18
Rot. Bonds3

About sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate

sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate (PubChem CID 135414420) has the molecular formula C17H13N2NaO4S and a molecular weight of 364.36 g/mol. Its IUPAC name is sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate
PubChem CID135414420
Molecular FormulaC17H13N2NaO4S
Molecular Weight364.36 g/mol
Exact Mass364.05
IUPAC Namesodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])ccc1/N=N/c1c(O)ccc2ccccc12.[Na+]
InChIInChI=1S/C17H14N2O4S.Na/c1-11-10-13(24(21,22)23)7-8-15(11)18-19-17-14-5-3-2-4-12(14)6-9-16(17)20;/h2-10,20H,1H3,(H,21,22,23);/q;+1/p-1/b19-18+;
InChIKeyWPWNIQBSYQVEKJ-LTRPLHCISA-M
XLogP1.18
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate?
The IUPAC name of sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate (CID 135414420) is sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate.
What is the SMILES notation for sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate?
The canonical SMILES for sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])ccc1/N=N/c1c(O)ccc2ccccc12.[Na+].
What is the InChIKey of sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate?
The InChIKey is WPWNIQBSYQVEKJ-LTRPLHCISA-M. The full InChI is InChI=1S/C17H14N2O4S.Na/c1-11-10-13(24(21,22)23)7-8-15(11)18-19-17-14-5-3-2-4-12(14)6-9-16(17)20;/h2-10,20H,1H3,(H,21,22,23);/q;+1/p-1/b19-18+;.
What are the key properties of sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate?
sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate has a molecular weight of 364.36 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonate is sourced from PubChem (CID 135414420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).