4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate

C20H24F6O11S2-2 — CID 158883725

IUPAC4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate
SMILESO=C(OCCC(C(F)(F)F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccco1
InChIInChI=1S/C11H17F3O5S.C9H9F3O6S/c12-11(13,14)9(20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;10-7(9(11,12)19(14,15)16)3-5-18-8(13)6-2-1-4-17-6/h8-9H,1-7H2,(H,16,17,18);1-2,4,7H,3,5H2,(H,14,15,16)/p-2
InChIKeyJDISTZOVTUMDSN-UHFFFAOYSA-L
MW618.52 g/mol
LogP3.28
Rot. Bonds11

About 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate

4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate (PubChem CID 158883725) has the molecular formula C20H24F6O11S2-2 and a molecular weight of 618.52 g/mol. Its IUPAC name is 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate.

Molecular Properties

Compound Name4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate
PubChem CID158883725
Molecular FormulaC20H24F6O11S2-2
Molecular Weight618.52 g/mol
Exact Mass618.07
IUPAC Name4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate
SMILESO=C(OCCC(C(F)(F)F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccco1
InChIInChI=1S/C11H17F3O5S.C9H9F3O6S/c12-11(13,14)9(20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;10-7(9(11,12)19(14,15)16)3-5-18-8(13)6-2-1-4-17-6/h8-9H,1-7H2,(H,16,17,18);1-2,4,7H,3,5H2,(H,14,15,16)/p-2
InChIKeyJDISTZOVTUMDSN-UHFFFAOYSA-L
XLogP3.28
TPSA180.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate with MolForge

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Related Compounds

1,1,2,2-Tetrafluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate
CID 57793634
(5,5,6,6-Tetrafluoro-6-methylsulfonylhexyl) furan-2-carboxylate
CID 58260943
1,1,2,2-Tetrafluoro-6-(furan-2-carbonyloxy)hexane-1-sulfonic acid
CID 89892563
[1,1,1,3,3-Pentafluoro-3-[1,1,3,3,3-pentafluoro-2-(naphthalene-1-carbonyloxy)propyl]sulfonyloxysulfonylpropan-2-yl] furan-2-carboxylate
CID 90764571
[3,3,4,4-Tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate
CID 91609309
1,1,2,2-Tetrafluoro-5-(furan-2-carbonyloxy)pentane-1-sulfinate
CID 117680870
1,1,2,2-Tetrafluoro-6-(furan-2-carbonyloxy)hexane-1-sulfinate
CID 117680958
1,1-Difluoro-4-(furan-2-carbonyloxy)-2-(trifluoromethyl)butane-1-sulfonic acid
CID 118518736
1,1-Difluoro-2-(fluoromethyl)-4-(furan-2-carbonyloxy)butane-1-sulfonic acid
CID 118639435
[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (Z)-nonadec-9-enoate
CID 118878643
[5-(trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl (E)-nonadec-9-enoate
CID 118878645
[5-(Trifluoromethylsulfonyloxymethyl)furan-2-yl]methyl dodecanoate
CID 118878660

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate?
The IUPAC name of 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate (CID 158883725) is 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate.
What is the SMILES notation for 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate?
The canonical SMILES for 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate is O=C(OCCC(C(F)(F)F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccco1.
What is the InChIKey of 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate?
The InChIKey is JDISTZOVTUMDSN-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H17F3O5S.C9H9F3O6S/c12-11(13,14)9(20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;10-7(9(11,12)19(14,15)16)3-5-18-8(13)6-2-1-4-17-6/h8-9H,1-7H2,(H,16,17,18);1-2,4,7H,3,5H2,(H,14,15,16)/p-2.
What are the key properties of 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate?
4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate has a molecular weight of 618.52 g/mol, XLogP of 3.28, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexanecarbonyloxy)-1,1,1-trifluorobutane-2-sulfonate;1,1,2-trifluoro-4-(furan-2-carbonyloxy)butane-1-sulfonate is sourced from PubChem (CID 158883725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).