5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid

C12H6N4O5S — CID 168606623

IUPAC5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C12H6N4O5S/c13-4-7(5-14)11(6-15)16-10-2-1-8(22(19,20)21)3-9(10)12(17)18/h1-3,16H,(H,17,18)(H,19,20,21)
InChIKeyXGKLKLCYTYSPTJ-UHFFFAOYSA-N
MW318.27 g/mol
LogP0.87
Rot. Bonds4

About 5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid

5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168606623) has the molecular formula C12H6N4O5S and a molecular weight of 318.27 g/mol. Its IUPAC name is 5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168606623
Molecular FormulaC12H6N4O5S
Molecular Weight318.27 g/mol
Exact Mass318.01
IUPAC Name5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C12H6N4O5S/c13-4-7(5-14)11(6-15)16-10-2-1-8(22(19,20)21)3-9(10)12(17)18/h1-3,16H,(H,17,18)(H,19,20,21)
InChIKeyXGKLKLCYTYSPTJ-UHFFFAOYSA-N
XLogP0.87
TPSA175.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168609751
2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609884
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
CID 168610196
5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610312
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082
2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609903
4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610005
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
CID 3753672
5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168610806

Frequently Asked Questions

What is the IUPAC name of 5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168606623) is 5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid is N#CC(C#N)=C(C#N)Nc1ccc(S(=O)(=O)O)cc1C(=O)O.
What is the InChIKey of 5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is XGKLKLCYTYSPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O5S/c13-4-7(5-14)11(6-15)16-10-2-1-8(22(19,20)21)3-9(10)12(17)18/h1-3,16H,(H,17,18)(H,19,20,21).
What are the key properties of 5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid?
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 318.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168606623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).