3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid

C11H9F3N2O4S — CID 129411858

IUPAC3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(C(F)(F)F)c1[S@](C)(=O)=NC#N
InChIInChI=1S/C11H9F3N2O4S/c1-20-8-6(10(17)18)3-4-7(11(12,13)14)9(8)21(2,19)16-5-15/h3-4H,1-2H3,(H,17,18)/t21-/m0/s1
InChIKeyKQILQMUEAWWUNI-NRFANRHFSA-N
MW322.26 g/mol
LogP2.35
Rot. Bonds3

About 3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid

3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid (PubChem CID 129411858) has the molecular formula C11H9F3N2O4S and a molecular weight of 322.26 g/mol. Its IUPAC name is 3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid
PubChem CID129411858
Molecular FormulaC11H9F3N2O4S
Molecular Weight322.26 g/mol
Exact Mass322.02
IUPAC Name3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(C(F)(F)F)c1[S@](C)(=O)=NC#N
InChIInChI=1S/C11H9F3N2O4S/c1-20-8-6(10(17)18)3-4-7(11(12,13)14)9(8)21(2,19)16-5-15/h3-4H,1-2H3,(H,17,18)/t21-/m0/s1
InChIKeyKQILQMUEAWWUNI-NRFANRHFSA-N
XLogP2.35
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid (CID 129411858) is 3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid is COc1c(C(=O)O)ccc(C(F)(F)F)c1[S@](C)(=O)=NC#N.
What is the InChIKey of 3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid?
The InChIKey is KQILQMUEAWWUNI-NRFANRHFSA-N. The full InChI is InChI=1S/C11H9F3N2O4S/c1-20-8-6(10(17)18)3-4-7(11(12,13)14)9(8)21(2,19)16-5-15/h3-4H,1-2H3,(H,17,18)/t21-/m0/s1.
What are the key properties of 3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid?
3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid has a molecular weight of 322.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyano-S-methylsulfonimidoyl)-2-methoxy-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 129411858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).