2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid

C10H4F3NO3S — CID 134652030

IUPAC2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1c(C(=O)O)ccc(C=O)c1SC(F)(F)F
InChIInChI=1S/C10H4F3NO3S/c11-10(12,13)18-8-5(4-15)1-2-6(9(16)17)7(8)3-14/h1-2,4H,(H,16,17)
InChIKeyMNBWVNMRKMKMHX-UHFFFAOYSA-N
MW275.21 g/mol
LogP2.68
Rot. Bonds3

About 2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid

2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 134652030) has the molecular formula C10H4F3NO3S and a molecular weight of 275.21 g/mol. Its IUPAC name is 2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid
PubChem CID134652030
Molecular FormulaC10H4F3NO3S
Molecular Weight275.21 g/mol
Exact Mass274.99
IUPAC Name2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1c(C(=O)O)ccc(C=O)c1SC(F)(F)F
InChIInChI=1S/C10H4F3NO3S/c11-10(12,13)18-8-5(4-15)1-2-6(9(16)17)7(8)3-14/h1-2,4H,(H,16,17)
InChIKeyMNBWVNMRKMKMHX-UHFFFAOYSA-N
XLogP2.68
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-4-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647637
3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid
CID 134651829
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134648088
2-cyano-4-formyl-3-(trifluoromethyl)benzamide
CID 171011932
methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205
methyl 3-cyano-4-fluoro-2-(trifluoromethylsulfanyl)benzoate
CID 134647336
3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
CID 171013283
5-cyano-2-formylbenzoic acid
CID 130827836
2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid
CID 119007173
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
CID 118845235
methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
CID 134647828

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid (CID 134652030) is 2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid is N#Cc1c(C(=O)O)ccc(C=O)c1SC(F)(F)F.
What is the InChIKey of 2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is MNBWVNMRKMKMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3NO3S/c11-10(12,13)18-8-5(4-15)1-2-6(9(16)17)7(8)3-14/h1-2,4H,(H,16,17).
What are the key properties of 2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid?
2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid has a molecular weight of 275.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 134652030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).