[2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate

C17H15F3O4S — CID 85402768

IUPAC[2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)C(F)F)c1
InChIInChI=1S/C17H15F3O4S/c1-11-6-8-14(9-7-11)25(21,22)24-16(15(18)17(19)20)12-4-3-5-13(10-12)23-2/h3-10,17H,1-2H3
InChIKeyVCPSQKVQVQSIAB-UHFFFAOYSA-N
MW372.36 g/mol
LogP4.31
Rot. Bonds6

About [2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate

[2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate (PubChem CID 85402768) has the molecular formula C17H15F3O4S and a molecular weight of 372.36 g/mol. Its IUPAC name is [2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate
PubChem CID85402768
Molecular FormulaC17H15F3O4S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Name[2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)C(F)F)c1
InChIInChI=1S/C17H15F3O4S/c1-11-6-8-14(9-7-11)25(21,22)24-16(15(18)17(19)20)12-4-3-5-13(10-12)23-2/h3-10,17H,1-2H3
InChIKeyVCPSQKVQVQSIAB-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Methoxyphenyl)tellanylmethyl]benzenesulfonamide
CID 155523492
2-Methoxyphenyl 4-methylbenzenesulfonate
CID 242311
4-[2-(3-Methoxy-phenyl)-vinyl]-benzenesulfonamide
CID 5472641
4-[2-(3-Methoxyphenyl)ethynyl]benzenesulfonamide
CID 53483944
1-Methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene
CID 164614309
4-(Trifluoromethyl)phenyl 4-methoxyphenyl sulfoxide
CID 85808145
4-Phenoxyphenyl 4-methylbenzene-1-sulfonate
CID 2817584
4'-Methoxybiphenyl-4-sulfonyl chloride
CID 2794750
3'-Methoxybiphenyl-4-sulfonyl chloride
CID 10826798
2-Methoxy-4-methylbenzene-1-sulfonyl chloride
CID 11345048
3-Methoxy-5-(trifluoromethyl)benzene-1-sulfonyl chloride
CID 53338927
5-Fluoro-2-methoxy-4-methylbenzene-1-sulfonyl chloride
CID 84700843

Frequently Asked Questions

What is the IUPAC name of [2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate (CID 85402768) is [2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate is COc1cccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)C(F)F)c1.
What is the InChIKey of [2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate?
The InChIKey is VCPSQKVQVQSIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O4S/c1-11-6-8-14(9-7-11)25(21,22)24-16(15(18)17(19)20)12-4-3-5-13(10-12)23-2/h3-10,17H,1-2H3.
What are the key properties of [2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate?
[2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate has a molecular weight of 372.36 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,3-trifluoro-1-(3-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 85402768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).