3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid

C14H8F3NO6S — CID 141020632

IUPAC3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid
SMILESCOc1c(C#N)c(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c2ccccc12
InChIInChI=1S/C14H8F3NO6S/c1-23-11-8-5-3-2-4-7(8)10(13(19)20)12(9(11)6-18)24-25(21,22)14(15,16)17/h2-5H,1H3,(H,19,20)
InChIKeyCXUKRLZETCVOTI-UHFFFAOYSA-N
MW375.28 g/mol
LogP2.65
Rot. Bonds4

About 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid

3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid (PubChem CID 141020632) has the molecular formula C14H8F3NO6S and a molecular weight of 375.28 g/mol. Its IUPAC name is 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid
PubChem CID141020632
Molecular FormulaC14H8F3NO6S
Molecular Weight375.28 g/mol
Exact Mass375.00
IUPAC Name3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid
SMILESCOc1c(C#N)c(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c2ccccc12
InChIInChI=1S/C14H8F3NO6S/c1-23-11-8-5-3-2-4-7(8)10(13(19)20)12(9(11)6-18)24-25(21,22)14(15,16)17/h2-5H,1H3,(H,19,20)
InChIKeyCXUKRLZETCVOTI-UHFFFAOYSA-N
XLogP2.65
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
4-cyano-2,5-difluoro-3-methoxy-6-methylbenzoic acid
CID 164945972
(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
(4-amino-5-cyano-6-methoxy-2-pyridinyl) trifluoromethanesulfonate
CID 89105593
methyl 3-cyano-2-ethenylnaphthalene-1-carboxylate;methyl 3-cyano-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
CID 157098552
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
CID 86700721
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
3-methoxy-1-oxoisochromene-4-carboxylic acid
CID 19778205
10-benzoylanthracene-9-carbonitrile
CID 71356838
2-[1-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetic acid
CID 150195557

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid?
The IUPAC name of 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid (CID 141020632) is 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid?
The canonical SMILES for 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid is COc1c(C#N)c(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c2ccccc12.
What is the InChIKey of 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid?
The InChIKey is CXUKRLZETCVOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO6S/c1-23-11-8-5-3-2-4-7(8)10(13(19)20)12(9(11)6-18)24-25(21,22)14(15,16)17/h2-5H,1H3,(H,19,20).
What are the key properties of 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid?
3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid has a molecular weight of 375.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-methoxy-2-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylic acid is sourced from PubChem (CID 141020632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).