2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium

C33H41BrF2O5S2 — CID 87124147

IUPAC2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H27BrF2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-12-10-8-6-4-2-1-3-5-7-9-11-13-23-14(19)15(17,18)24(20,21)22/h1-15H;1-13H2,(H,20,21,22)/q+1;/p-1
InChIKeyZHMVMYFHAYHFHG-UHFFFAOYSA-M
MW699.72 g/mol
LogP9.14
Rot. Bonds18

About 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium

2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 87124147) has the molecular formula C33H41BrF2O5S2 and a molecular weight of 699.72 g/mol. Its IUPAC name is 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID87124147
Molecular FormulaC33H41BrF2O5S2
Molecular Weight699.72 g/mol
Exact Mass698.15
IUPAC Name2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H27BrF2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-12-10-8-6-4-2-1-3-5-7-9-11-13-23-14(19)15(17,18)24(20,21)22/h1-15H;1-13H2,(H,20,21,22)/q+1;/p-1
InChIKeyZHMVMYFHAYHFHG-UHFFFAOYSA-M
XLogP9.14
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.72
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-fluorophenyl)sulfanium
CID 87123837
2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium
CID 87123908
2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87123839
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium
CID 158053482
2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
CID 87124136
16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123770
12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123963
12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate
CID 87123859
2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium
CID 87123988
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate
CID 140547802
4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 158907215

Frequently Asked Questions

What is the IUPAC name of 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium (CID 87124147) is 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium is O=C(OCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is ZHMVMYFHAYHFHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H27BrF2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-12-10-8-6-4-2-1-3-5-7-9-11-13-23-14(19)15(17,18)24(20,21)22/h1-15H;1-13H2,(H,20,21,22)/q+1;/p-1.
What are the key properties of 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 699.72 g/mol, XLogP of 9.14, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87124147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).