[1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate

C13H14ClF3O3S2 — CID 176892850

IUPAC[1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C=Cc2cccc(Cl)c2)CCCC1)C(F)(F)F
InChIInChI=1S/C13H14ClF3O3S2/c14-12-5-3-4-11(10-12)6-9-21(7-1-2-8-21)20-22(18,19)13(15,16)17/h3-6,9-10H,1-2,7-8H2
InChIKeyXBKUTOKIBLPEQS-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.69
Rot. Bonds4

About [1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate

[1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate (PubChem CID 176892850) has the molecular formula C13H14ClF3O3S2 and a molecular weight of 374.83 g/mol. Its IUPAC name is [1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate
PubChem CID176892850
Molecular FormulaC13H14ClF3O3S2
Molecular Weight374.83 g/mol
Exact Mass374.00
IUPAC Name[1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C=Cc2cccc(Cl)c2)CCCC1)C(F)(F)F
InChIInChI=1S/C13H14ClF3O3S2/c14-12-5-3-4-11(10-12)6-9-21(7-1-2-8-21)20-22(18,19)13(15,16)17/h3-6,9-10H,1-2,7-8H2
InChIKeyXBKUTOKIBLPEQS-UHFFFAOYSA-N
XLogP4.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
CID 132533790
[1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate
CID 176903513
3-chloro-5-[(E)-2-(3-chlorophenyl)ethenyl]benzaldehyde
CID 122476033
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
3-(3-chlorophenyl)prop-2-enal
CID 2763111
[2-(3-chlorophenyl)-2,2-difluoroethyl] trifluoromethanesulfonate
CID 87259950
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
3-(3-chlorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945718
1-chloro-3-[2-(4-chlorophenyl)ethenyl]benzene
CID 66772159
1-chloro-3-[(E)-2-nitrosoethenyl]benzene
CID 174857866
1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 59987342
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate (CID 176892850) is [1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate is O=S(=O)(OS1(C=Cc2cccc(Cl)c2)CCCC1)C(F)(F)F.
What is the InChIKey of [1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is XBKUTOKIBLPEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O3S2/c14-12-5-3-4-11(10-12)6-9-21(7-1-2-8-21)20-22(18,19)13(15,16)17/h3-6,9-10H,1-2,7-8H2.
What are the key properties of [1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate?
[1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 374.83 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-chlorophenyl)ethenyl]thiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 176892850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).