2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium

C31H32F2O7S2 — CID 172791734

IUPAC2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C22H19O2S.C9H14F2O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h3-16H,1H2,2H3;7H,1-6H2,(H,13,14,15)/q+1;/p-1
InChIKeyPQTHRQJORFTBSS-UHFFFAOYSA-M
MW618.72 g/mol
LogP6.51
Rot. Bonds9

About 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium

2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium (PubChem CID 172791734) has the molecular formula C31H32F2O7S2 and a molecular weight of 618.72 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
PubChem CID172791734
Molecular FormulaC31H32F2O7S2
Molecular Weight618.72 g/mol
Exact Mass618.16
IUPAC Name2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C22H19O2S.C9H14F2O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h3-16H,1H2,2H3;7H,1-6H2,(H,13,14,15)/q+1;/p-1
InChIKeyPQTHRQJORFTBSS-UHFFFAOYSA-M
XLogP6.51
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate
CID 175695890
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
CID 154594511
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate
CID 158747778
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
[4-(cyclohexanecarbonyloxy)phenyl]-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747326
[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium
CID 160996231
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium (CID 172791734) is 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium is C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is PQTHRQJORFTBSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19O2S.C9H14F2O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h3-16H,1H2,2H3;7H,1-6H2,(H,13,14,15)/q+1;/p-1.
What are the key properties of 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 618.72 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 172791734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).