(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate

C10H8F3NO4S — CID 102621216

IUPAC(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate
SMILESCOc1ccc(COS(=O)(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C10H8F3NO4S/c1-17-9-3-2-7(4-8(9)5-14)6-18-19(15,16)10(11,12)13/h2-4H,6H2,1H3
InChIKeyGLWYHIDAOMZYQU-UHFFFAOYSA-N
MW295.24 g/mol
LogP1.93
Rot. Bonds4

About (3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate

(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate (PubChem CID 102621216) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is (3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate
PubChem CID102621216
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC Name(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate
SMILESCOc1ccc(COS(=O)(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C10H8F3NO4S/c1-17-9-3-2-7(4-8(9)5-14)6-18-19(15,16)10(11,12)13/h2-4H,6H2,1H3
InChIKeyGLWYHIDAOMZYQU-UHFFFAOYSA-N
XLogP1.93
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
5-[(3-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344295
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
5-[(4-aminophenoxy)methyl]-2-methoxybenzonitrile
CID 65341217
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 65341033
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
CID 107140527
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402474
2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
CID 102981737
(3-cyano-4-methylphenyl)methyl methanesulfonate
CID 118961989

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate (CID 102621216) is (3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate is COc1ccc(COS(=O)(=O)C(F)(F)F)cc1C#N.
What is the InChIKey of (3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate?
The InChIKey is GLWYHIDAOMZYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c1-17-9-3-2-7(4-8(9)5-14)6-18-19(15,16)10(11,12)13/h2-4H,6H2,1H3.
What are the key properties of (3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate?
(3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate has a molecular weight of 295.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-methoxyphenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).