carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate

C17H14N2O4S — CID 158079681

IUPACcarbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[CH3+]
InChIInChI=1S/C16H12N2O4S.CH3/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);1H3/q;+1/p-1/b18-17+;
InChIKeyFMUJWYLACRWUAZ-ZAGWXBKKSA-M
MW342.38 g/mol
LogP4.32
Rot. Bonds3

About carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate

carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate (PubChem CID 158079681) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namecarbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
PubChem CID158079681
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Namecarbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[CH3+]
InChIInChI=1S/C16H12N2O4S.CH3/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);1H3/q;+1/p-1/b18-17+;
InChIKeyFMUJWYLACRWUAZ-ZAGWXBKKSA-M
XLogP4.32
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
CID 139171779
CID 170843851
CID 170843851
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
1-[[4-[[4-(hydroxymethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol
CID 149280827
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]-N-oxobenzenesulfonamide
CID 147622226
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
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 135462996
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
ethane;1-phenyldiazenylnaphthalen-2-ol
CID 136657953
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633

Frequently Asked Questions

What is the IUPAC name of carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
The IUPAC name of carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate (CID 158079681) is carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate.
What is the SMILES notation for carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
The canonical SMILES for carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[CH3+].
What is the InChIKey of carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
The InChIKey is FMUJWYLACRWUAZ-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H12N2O4S.CH3/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);1H3/q;+1/p-1/b18-17+;.
What are the key properties of carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate?
carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate has a molecular weight of 342.38 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate is sourced from PubChem (CID 158079681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).