4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate

C91H122F16O43S8-8 — CID 157296817

IUPAC4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate
SMILESCC(=O)OCCCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCCCC(F)(F)S(=O)(=O)[O-].O=C(OCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC=CCC1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1CC(C(=O)OCCCC(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C15H20F2O6S.C15H22F2O5S.C13H16F2O7S.C11H18F2O5S.C11H16F2O5S.C11H12F2O5S.C9H16F2O5S.C6H10F2O5S/c16-15(17,24(20,21)22)2-1-3-23-13(19)14-6-9-4-10(7-14)12(18)11(5-9)8-14;16-15(17,23(19,20)21)2-1-3-22-13(18)14-7-10-4-11(8-14)6-12(5-10)9-14;14-13(15,23(18,19)20)2-1-3-21-11(16)9-6-4-7-8(5-6)22-12(17)10(7)9;3*12-11(13,19(15,16)17)7-4-8-18-10(14)9-5-2-1-3-6-9;1-8(2,3)7(12)16-6-4-5-9(10,11)17(13,14)15;1-5(9)13-4-2-3-6(7,8)14(10,11)12/h9-11H,1-8H2,(H,20,21,22);10-12H,1-9H2,(H,19,20,21);6-10H,1-5H2,(H,18,19,20);9H,1-8H2,(H,15,16,17);1-2,9H,3-8H2,(H,15,16,17);1-3,5-6H,4,7-8H2,(H,15,16,17);4-6H2,1-3H3,(H,13,14,15);2-4H2,1H3,(H,10,11,12)/p-8
InChIKeyBBLDFIZVXIOTKV-UHFFFAOYSA-F
MW2464.44 g/mol
LogP12.71
Rot. Bonds46

About 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate

4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate (PubChem CID 157296817) has the molecular formula C91H122F16O43S8-8 and a molecular weight of 2464.44 g/mol. Its IUPAC name is 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate
PubChem CID157296817
Molecular FormulaC91H122F16O43S8-8
Molecular Weight2464.44 g/mol
Exact Mass2462.49
IUPAC Name4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate
SMILESCC(=O)OCCCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCCCC(F)(F)S(=O)(=O)[O-].O=C(OCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC=CCC1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1CC(C(=O)OCCCC(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C15H20F2O6S.C15H22F2O5S.C13H16F2O7S.C11H18F2O5S.C11H16F2O5S.C11H12F2O5S.C9H16F2O5S.C6H10F2O5S/c16-15(17,24(20,21)22)2-1-3-23-13(19)14-6-9-4-10(7-14)12(18)11(5-9)8-14;16-15(17,23(19,20)21)2-1-3-22-13(18)14-7-10-4-11(8-14)6-12(5-10)9-14;14-13(15,23(18,19)20)2-1-3-21-11(16)9-6-4-7-8(5-6)22-12(17)10(7)9;3*12-11(13,19(15,16)17)7-4-8-18-10(14)9-5-2-1-3-6-9;1-8(2,3)7(12)16-6-4-5-9(10,11)17(13,14)15;1-5(9)13-4-2-3-6(7,8)14(10,11)12/h9-11H,1-8H2,(H,20,21,22);10-12H,1-9H2,(H,19,20,21);6-10H,1-5H2,(H,18,19,20);9H,1-8H2,(H,15,16,17);1-2,9H,3-8H2,(H,15,16,17);1-3,5-6H,4,7-8H2,(H,15,16,17);4-6H2,1-3H3,(H,13,14,15);2-4H2,1H3,(H,10,11,12)/p-8
InChIKeyBBLDFIZVXIOTKV-UHFFFAOYSA-F
XLogP12.71
TPSA711.37 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds46
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002464.44
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate?
The IUPAC name of 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate (CID 157296817) is 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate.
What is the SMILES notation for 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate?
The canonical SMILES for 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate is CC(=O)OCCCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCCCC(F)(F)S(=O)(=O)[O-].O=C(OCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC=CCC1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1CC(C(=O)OCCCC(F)(F)S(=O)(=O)[O-])(C3)C2.
What is the InChIKey of 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate?
The InChIKey is BBLDFIZVXIOTKV-UHFFFAOYSA-F. The full InChI is InChI=1S/C15H20F2O6S.C15H22F2O5S.C13H16F2O7S.C11H18F2O5S.C11H16F2O5S.C11H12F2O5S.C9H16F2O5S.C6H10F2O5S/c16-15(17,24(20,21)22)2-1-3-23-13(19)14-6-9-4-10(7-14)12(18)11(5-9)8-14;16-15(17,23(19,20)21)2-1-3-22-13(18)14-7-10-4-11(8-14)6-12(5-10)9-14;14-13(15,23(18,19)20)2-1-3-21-11(16)9-6-4-7-8(5-6)22-12(17)10(7)9;3*12-11(13,19(15,16)17)7-4-8-18-10(14)9-5-2-1-3-6-9;1-8(2,3)7(12)16-6-4-5-9(10,11)17(13,14)15;1-5(9)13-4-2-3-6(7,8)14(10,11)12/h9-11H,1-8H2,(H,20,21,22);10-12H,1-9H2,(H,19,20,21);6-10H,1-5H2,(H,18,19,20);9H,1-8H2,(H,15,16,17);1-2,9H,3-8H2,(H,15,16,17);1-3,5-6H,4,7-8H2,(H,15,16,17);4-6H2,1-3H3,(H,13,14,15);2-4H2,1H3,(H,10,11,12)/p-8.
What are the key properties of 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate?
4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate has a molecular weight of 2464.44 g/mol, XLogP of 12.71, 46 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-1,1-difluorobutane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;4-benzoyloxy-1,1-difluorobutane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1-difluorobutane-1-sulfonate;4-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1-difluoro-4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate;4-(2,2-dimethylpropanoyloxy)-1,1-difluorobutane-1-sulfonate is sourced from PubChem (CID 157296817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).