sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate

C16H17N2NaO4S — CID 137193892

IUPACsodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate
SMILESCC(C)(C)c1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1O.[Na+]
InChIInChI=1S/C16H18N2O4S.Na/c1-16(2,3)14-10-12(6-9-15(14)19)18-17-11-4-7-13(8-5-11)23(20,21)22;/h4-10,19H,1-3H3,(H,20,21,22);/q;+1/p-1/b18-17+;
InChIKeyZTLAJBUMEMQWAL-ZAGWXBKKSA-M
MW356.38 g/mol
LogP1.01
Rot. Bonds3

About sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate

sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate (PubChem CID 137193892) has the molecular formula C16H17N2NaO4S and a molecular weight of 356.38 g/mol. Its IUPAC name is sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate
PubChem CID137193892
Molecular FormulaC16H17N2NaO4S
Molecular Weight356.38 g/mol
Exact Mass356.08
IUPAC Namesodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate
SMILESCC(C)(C)c1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1O.[Na+]
InChIInChI=1S/C16H18N2O4S.Na/c1-16(2,3)14-10-12(6-9-15(14)19)18-17-11-4-7-13(8-5-11)23(20,21)22;/h4-10,19H,1-3H3,(H,20,21,22);/q;+1/p-1/b18-17+;
InChIKeyZTLAJBUMEMQWAL-ZAGWXBKKSA-M
XLogP1.01
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.01
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

4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
CID 165363995
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
CID 3343252
hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
CID 100952539
sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
CID 135570494
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 87788672
cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
CID 139171779
disodium;5-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-2-oxidoperoxysulfanylphenyl]benzenesulfonate
CID 135995389

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate (CID 137193892) is sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate is CC(C)(C)c1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1O.[Na+].
What is the InChIKey of sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate?
The InChIKey is ZTLAJBUMEMQWAL-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H18N2O4S.Na/c1-16(2,3)14-10-12(6-9-15(14)19)18-17-11-4-7-13(8-5-11)23(20,21)22;/h4-10,19H,1-3H3,(H,20,21,22);/q;+1/p-1/b18-17+;.
What are the key properties of sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate?
sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate has a molecular weight of 356.38 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 137193892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).