2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium

C31H55BrF2O6S2 — CID 87123988

IUPAC2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium
SMILESC[S+](C1CCCCC1)C1CCCCC1=O.O=C(OCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C18H33BrF2O5S.C13H23OS/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26-17(22)18(20,21)27(23,24)25;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14/h1-16H2,(H,23,24,25);11,13H,2-10H2,1H3/q;+1/p-1
InChIKeyBTSUJXOCKTXIQF-UHFFFAOYSA-M
MW705.81 g/mol
LogP8.60
Rot. Bonds20

About 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium

2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium (PubChem CID 87123988) has the molecular formula C31H55BrF2O6S2 and a molecular weight of 705.81 g/mol. Its IUPAC name is 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium.

Molecular Properties

Compound Name2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium
PubChem CID87123988
Molecular FormulaC31H55BrF2O6S2
Molecular Weight705.81 g/mol
Exact Mass704.26
IUPAC Name2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium
SMILESC[S+](C1CCCCC1)C1CCCCC1=O.O=C(OCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C18H33BrF2O5S.C13H23OS/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26-17(22)18(20,21)27(23,24)25;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14/h1-16H2,(H,23,24,25);11,13H,2-10H2,1H3/q;+1/p-1
InChIKeyBTSUJXOCKTXIQF-UHFFFAOYSA-M
XLogP8.60
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
CID 87123965
2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87124147
2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
CID 87124136
2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-fluorophenyl)sulfanium
CID 87123837
cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)
CID 162040525
9-chlorononyl 2-[diethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
CID 87123891
2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium
CID 87123908
dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
CID 19044031
[2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium
CID 91807283
1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate
CID 58520241
12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate
CID 87123859
2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium
CID 159314363

Frequently Asked Questions

What is the IUPAC name of 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium?
The IUPAC name of 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium (CID 87123988) is 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium.
What is the SMILES notation for 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium?
The canonical SMILES for 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium is C[S+](C1CCCCC1)C1CCCCC1=O.O=C(OCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium?
The InChIKey is BTSUJXOCKTXIQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33BrF2O5S.C13H23OS/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26-17(22)18(20,21)27(23,24)25;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14/h1-16H2,(H,23,24,25);11,13H,2-10H2,1H3/q;+1/p-1.
What are the key properties of 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium?
2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium has a molecular weight of 705.81 g/mol, XLogP of 8.60, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium is sourced from PubChem (CID 87123988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).