[2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate

C18H16F3NO4S — CID 102436973

IUPAC[2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(C)(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1C#N
InChIInChI=1S/C18H16F3NO4S/c1-12-4-7-15(8-5-12)27(23,24)26-17(2,18(19,20)21)14-6-9-16(25-3)13(10-14)11-22/h4-10H,1-3H3
InChIKeyRHHXDUIQPIXXKG-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.06
Rot. Bonds5

About [2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate

[2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 102436973) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is [2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
PubChem CID102436973
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name[2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(C)(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1C#N
InChIInChI=1S/C18H16F3NO4S/c1-12-4-7-15(8-5-12)27(23,24)26-17(2,18(19,20)21)14-6-9-16(25-3)13(10-14)11-22/h4-10H,1-3H3
InChIKeyRHHXDUIQPIXXKG-UHFFFAOYSA-N
XLogP4.06
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436970
[2-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436964
N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 15981829
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
[(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 171772504
[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
CID 87354246
2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate
CID 102621216
5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile
CID 117319407

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate (CID 102436973) is [2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate is COc1ccc(C(C)(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1C#N.
What is the InChIKey of [2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is RHHXDUIQPIXXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-12-4-7-15(8-5-12)27(23,24)26-17(2,18(19,20)21)14-6-9-16(25-3)13(10-14)11-22/h4-10H,1-3H3.
What are the key properties of [2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate?
[2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 399.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102436973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).