[2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium

C27H30ClF2O5S2+ — CID 91803678

IUPAC[2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
SMILESO=C(OCCCCCCCCl)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29ClF2O5S2/c28-21-13-2-1-3-14-22-34-26(31)27(29,30)37(32,33)35-36(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2/p+1
InChIKeyASCXFPGKUDVADQ-UHFFFAOYSA-O
MW572.12 g/mol
LogP7.63
Rot. Bonds14

About [2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium

[2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium (PubChem CID 91803678) has the molecular formula C27H30ClF2O5S2+ and a molecular weight of 572.12 g/mol. Its IUPAC name is [2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium.

Molecular Properties

Compound Name[2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
PubChem CID91803678
Molecular FormulaC27H30ClF2O5S2+
Molecular Weight572.12 g/mol
Exact Mass571.12
IUPAC Name[2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
SMILESO=C(OCCCCCCCCl)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29ClF2O5S2/c28-21-13-2-1-3-14-22-34-26(31)27(29,30)37(32,33)35-36(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2/p+1
InChIKeyASCXFPGKUDVADQ-UHFFFAOYSA-O
XLogP7.63
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.12
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
CID 91282794
[1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium
CID 90933065
2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87123839
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene
CID 87350480
12-chlorododecyl benzoate
CID 89400525
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
8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate
CID 91692487
2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87124147
(7-chloro-1,1-difluoroheptyl)sulfonylbenzene
CID 163297693
[bis(4-methoxyphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91040883

Frequently Asked Questions

What is the IUPAC name of [2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The IUPAC name of [2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium (CID 91803678) is [2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium.
What is the SMILES notation for [2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The canonical SMILES for [2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium is O=C(OCCCCCCCCl)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The InChIKey is ASCXFPGKUDVADQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29ClF2O5S2/c28-21-13-2-1-3-14-22-34-26(31)27(29,30)37(32,33)35-36(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2/p+1.
What are the key properties of [2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
[2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium has a molecular weight of 572.12 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium is sourced from PubChem (CID 91803678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).