2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium

C28H30BrF3O5S2 — CID 87123908

IUPAC2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium
SMILESCc1ccccc1[S+](c1ccc(F)cc1)c1ccccc1C.O=C(OCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C20H18FS.C8H13BrF2O5S/c1-15-7-3-5-9-19(15)22(18-13-11-17(21)12-14-18)20-10-6-4-8-16(20)2;9-5-3-1-2-4-6-16-7(12)8(10,11)17(13,14)15/h3-14H,1-2H3;1-6H2,(H,13,14,15)/q+1;/p-1
InChIKeyQMVHNGWWRLJPKX-UHFFFAOYSA-M
MW647.58 g/mol
LogP7.16
Rot. Bonds11

About 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium

2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium (PubChem CID 87123908) has the molecular formula C28H30BrF3O5S2 and a molecular weight of 647.58 g/mol. Its IUPAC name is 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium.

Molecular Properties

Compound Name2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium
PubChem CID87123908
Molecular FormulaC28H30BrF3O5S2
Molecular Weight647.58 g/mol
Exact Mass646.07
IUPAC Name2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium
SMILESCc1ccccc1[S+](c1ccc(F)cc1)c1ccccc1C.O=C(OCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C20H18FS.C8H13BrF2O5S/c1-15-7-3-5-9-19(15)22(18-13-11-17(21)12-14-18)20-10-6-4-8-16(20)2;9-5-3-1-2-4-6-16-7(12)8(10,11)17(13,14)15/h3-14H,1-2H3;1-6H2,(H,13,14,15)/q+1;/p-1
InChIKeyQMVHNGWWRLJPKX-UHFFFAOYSA-M
XLogP7.16
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.58
LogP ≤ 57.16
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-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87123839
6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate
CID 140547802
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-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
CID 87124136
(4-fluorophenyl)-(2-methylphenyl)-phenylsulfanium
CID 59733796
2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium
CID 87123988
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium
CID 158053482
[2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium
CID 91807283

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium?
The IUPAC name of 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium (CID 87123908) is 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium.
What is the SMILES notation for 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium?
The canonical SMILES for 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium is Cc1ccccc1[S+](c1ccc(F)cc1)c1ccccc1C.O=C(OCCCCCCBr)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium?
The InChIKey is QMVHNGWWRLJPKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18FS.C8H13BrF2O5S/c1-15-7-3-5-9-19(15)22(18-13-11-17(21)12-14-18)20-10-6-4-8-16(20)2;9-5-3-1-2-4-6-16-7(12)8(10,11)17(13,14)15/h3-14H,1-2H3;1-6H2,(H,13,14,15)/q+1;/p-1.
What are the key properties of 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium?
2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium has a molecular weight of 647.58 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium is sourced from PubChem (CID 87123908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).