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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).