4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate

C14H14N3O2S- — CID 18548168

IUPAC4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)[O-])cc2)cc1
InChIInChI=1S/C14H15N3O2S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)20(18)19/h3-10H,1-2H3,(H,18,19)/p-1/b16-15+
InChIKeyHHJREVCHPHGATF-FOCLMDBBSA-M
MW288.35 g/mol
LogP3.41
Rot. Bonds4

About 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate

4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate (PubChem CID 18548168) has the molecular formula C14H14N3O2S- and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate
PubChem CID18548168
Molecular FormulaC14H14N3O2S-
Molecular Weight288.35 g/mol
Exact Mass288.08
IUPAC Name4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)[O-])cc2)cc1
InChIInChI=1S/C14H15N3O2S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)20(18)19/h3-10H,1-2H3,(H,18,19)/p-1/b16-15+
InChIKeyHHJREVCHPHGATF-FOCLMDBBSA-M
XLogP3.41
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
4-[(4-iodophenyl)diazenyl]-N,N-dimethylaniline
CID 577894
4-(dihydroxyamino)benzenesulfinate
CID 89191510
N,N-dimethyl-4-[(4-methylsulfanylphenyl)diazenyl]aniline
CID 145427736
4-[(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)diazenyl]-N,N-dimethylaniline
CID 23806
2,7-bis[[4-(dimethylamino)phenyl]diazenyl]fluoren-9-one
CID 102448148
4-[(3,5-difluorophenyl)diazenyl]-N,N-dimethylaniline
CID 9592
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2-methylpropan-1-one
CID 59751506
1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine
CID 89354990

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate (CID 18548168) is 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate is CN(C)c1ccc(/N=N/c2ccc(S(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate?
The InChIKey is HHJREVCHPHGATF-FOCLMDBBSA-M. The full InChI is InChI=1S/C14H15N3O2S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)20(18)19/h3-10H,1-2H3,(H,18,19)/p-1/b16-15+.
What are the key properties of 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate?
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate has a molecular weight of 288.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate is sourced from PubChem (CID 18548168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).