3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate

C11H11F3O3S — CID 91411558

IUPAC3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate
SMILESCS(=O)(=O)OCC=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O3S/c1-18(15,16)17-7-3-5-9-4-2-6-10(8-9)11(12,13)14/h2-6,8H,7H2,1H3
InChIKeyPOIXJRDWZPMVEJ-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.69
Rot. Bonds4

About 3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate

3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate (PubChem CID 91411558) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate
PubChem CID91411558
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate
SMILESCS(=O)(=O)OCC=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O3S/c1-18(15,16)17-7-3-5-9-4-2-6-10(8-9)11(12,13)14/h2-6,8H,7H2,1H3
InChIKeyPOIXJRDWZPMVEJ-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloroprop-1-enyl)-3-(trifluoromethyl)benzene
CID 53441843
2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
CID 56636125
1-(4-bromobut-1-enyl)-3-(trifluoromethyl)benzene
CID 79016492
5-[3-(trifluoromethyl)phenyl]pent-4-enoic acid
CID 171372447
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
N-tert-butyl-4-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79599160
3-methoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenol
CID 146557321
3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
1-[(E)-3-phenylselanylprop-1-enyl]-3-(trifluoromethyl)benzene
CID 71608776
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
CID 162588700
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 102474500

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate (CID 91411558) is 3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate is CS(=O)(=O)OCC=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate?
The InChIKey is POIXJRDWZPMVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-18(15,16)17-7-3-5-9-4-2-6-10(8-9)11(12,13)14/h2-6,8H,7H2,1H3.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate?
3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate has a molecular weight of 280.27 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate is sourced from PubChem (CID 91411558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).