2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium

C15H18F3O6S2+ — CID 159314363

IUPAC2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium
SMILESC[S+](c1ccc(F)cc1)C1CCCCC1=O.O=C(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H16FOS.C2H2F2O5S/c1-16(11-8-6-10(14)7-9-11)13-5-3-2-4-12(13)15;3-2(4,1(5)6)10(7,8)9/h6-9,13H,2-5H2,1H3;(H,5,6)(H,7,8,9)/q+1;
InChIKeyLCYGZLSJYVGFOH-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.50
Rot. Bonds4

About 2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium

2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium (PubChem CID 159314363) has the molecular formula C15H18F3O6S2+ and a molecular weight of 415.43 g/mol. Its IUPAC name is 2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium.

Molecular Properties

Compound Name2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium
PubChem CID159314363
Molecular FormulaC15H18F3O6S2+
Molecular Weight415.43 g/mol
Exact Mass415.05
IUPAC Name2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium
SMILESC[S+](c1ccc(F)cc1)C1CCCCC1=O.O=C(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H16FOS.C2H2F2O5S/c1-16(11-8-6-10(14)7-9-11)13-5-3-2-4-12(13)15;3-2(4,1(5)6)10(7,8)9/h6-9,13H,2-5H2,1H3;(H,5,6)(H,7,8,9)/q+1;
InChIKeyLCYGZLSJYVGFOH-UHFFFAOYSA-N
XLogP2.50
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid
CID 162622821
2,2-difluoro-2-(2-oxocyclohexyl)acetic acid
CID 84719815
2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium
CID 87123988
(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]cycloheptan-1-one
CID 97032911
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl-(2-oxocyclohexyl)-propylsulfanium
CID 18681431
2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylcyclohexan-1-one
CID 22719704
1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid
CID 89007044
N-[(4-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
CID 110196319
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
cyclohexylmethyl-(2-oxocyclohexyl)-(trifluoromethoxysulfonyl)sulfanium
CID 87526164
2-[3-(4-fluoro-2-methylphenyl)-3-oxopropyl]cyclohexan-1-one
CID 86191576
3-(4-fluorophenyl)-1,3a,5,6,7,7a-hexahydroindazol-4-one
CID 170908408

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium?
The IUPAC name of 2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium (CID 159314363) is 2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium.
What is the SMILES notation for 2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium?
The canonical SMILES for 2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium is C[S+](c1ccc(F)cc1)C1CCCCC1=O.O=C(O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium?
The InChIKey is LCYGZLSJYVGFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FOS.C2H2F2O5S/c1-16(11-8-6-10(14)7-9-11)13-5-3-2-4-12(13)15;3-2(4,1(5)6)10(7,8)9/h6-9,13H,2-5H2,1H3;(H,5,6)(H,7,8,9)/q+1;.
What are the key properties of 2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium?
2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium has a molecular weight of 415.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-sulfoacetic acid;(4-fluorophenyl)-methyl-(2-oxocyclohexyl)sulfanium is sourced from PubChem (CID 159314363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).