2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium

C37H48ClF3O5S2 — CID 87123839

IUPAC2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESFc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCCCCCCCl)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C19H35ClF2O5S.C18H14FS/c20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-27-18(23)19(21,22)28(24,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-17H2,(H,24,25,26);1-14H/q;+1/p-1
InChIKeyIOGGPFGBGYSHMB-UHFFFAOYSA-M
MW729.37 g/mol
LogP10.68
Rot. Bonds22

About 2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium

2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium (PubChem CID 87123839) has the molecular formula C37H48ClF3O5S2 and a molecular weight of 729.37 g/mol. Its IUPAC name is 2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
PubChem CID87123839
Molecular FormulaC37H48ClF3O5S2
Molecular Weight729.37 g/mol
Exact Mass728.26
IUPAC Name2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESFc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCCCCCCCl)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C19H35ClF2O5S.C18H14FS/c20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-27-18(23)19(21,22)28(24,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-17H2,(H,24,25,26);1-14H/q;+1/p-1
InChIKeyIOGGPFGBGYSHMB-UHFFFAOYSA-M
XLogP10.68
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.37
LogP ≤ 510.68
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-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87124147
2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium
CID 87123908
7-chloroheptyl 2,2-difluoro-2-(4-fluorophenoxy)sulfonylacetate;phenylsulfanylbenzene
CID 87350480
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium
CID 158053482
[2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
CID 91803678
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123963
16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123770
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760

Frequently Asked Questions

What is the IUPAC name of 2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The IUPAC name of 2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium (CID 87123839) is 2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The canonical SMILES for 2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium is Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCCCCCCCl)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The InChIKey is IOGGPFGBGYSHMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H35ClF2O5S.C18H14FS/c20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-27-18(23)19(21,22)28(24,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-17H2,(H,24,25,26);1-14H/q;+1/p-1.
What are the key properties of 2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium has a molecular weight of 729.37 g/mol, XLogP of 10.68, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium is sourced from PubChem (CID 87123839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).