4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate

C105H134F34O47S10-10 — CID 158925282

IUPAC4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate
SMILESCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].COCCC(F)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1CCCC21.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)C(COC12CC3CC(CC(C3)C1)C2)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H21F3O5S.C14H19F5O4S.C13H19F3O4S.C12H11F5O5S.2C11H17F3O5S.C11H11F3O5S.C7H11F3O5S.C6H9F3O5S.C5H9F3O4S/c16-13(15(17,18)24(20,21)22)4-5-23-14(19)12-7-8-6-11(12)10-3-1-2-9(8)10;15-13(16,17)11(14(18,19)24(20,21)22)7-23-12-4-8-1-9(5-12)3-10(2-8)6-12;14-11(13(15,16)21(17,18)19)7-20-12-4-8-1-9(5-12)3-10(2-8)6-12;13-11(14,15)9(12(16,17)23(19,20)21)6-7-22-10(18)8-4-2-1-3-5-8;3*12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;1-2-6(11)15-4-3-5(8)7(9,10)16(12,13)14;1-4(10)14-3-2-5(7)6(8,9)15(11,12)13;1-12-3-2-4(6)5(7,8)13(9,10)11/h8-13H,1-7H2,(H,20,21,22);8-11H,1-7H2,(H,20,21,22);8-11H,1-7H2,(H,17,18,19);1-5,9H,6-7H2,(H,19,20,21);2*8-9H,1-7H2,(H,16,17,18);1-5,9H,6-7H2,(H,16,17,18);5H,2-4H2,1H3,(H,12,13,14);5H,2-3H2,1H3,(H,11,12,13);4H,2-3H2,1H3,(H,9,10,11)/p-10
InChIKeyJIJBOAVDMVSJDA-UHFFFAOYSA-D
MW3114.78 g/mol
LogP18.14
Rot. Bonds56

About 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate

4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate (PubChem CID 158925282) has the molecular formula C105H134F34O47S10-10 and a molecular weight of 3114.78 g/mol. Its IUPAC name is 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate.

Molecular Properties

Compound Name4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate
PubChem CID158925282
Molecular FormulaC105H134F34O47S10-10
Molecular Weight3114.78 g/mol
Exact Mass3112.48
IUPAC Name4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate
SMILESCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].COCCC(F)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1CCCC21.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)C(COC12CC3CC(CC(C3)C1)C2)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H21F3O5S.C14H19F5O4S.C13H19F3O4S.C12H11F5O5S.2C11H17F3O5S.C11H11F3O5S.C7H11F3O5S.C6H9F3O5S.C5H9F3O4S/c16-13(15(17,18)24(20,21)22)4-5-23-14(19)12-7-8-6-11(12)10-3-1-2-9(8)10;15-13(16,17)11(14(18,19)24(20,21)22)7-23-12-4-8-1-9(5-12)3-10(2-8)6-12;14-11(13(15,16)21(17,18)19)7-20-12-4-8-1-9(5-12)3-10(2-8)6-12;13-11(14,15)9(12(16,17)23(19,20)21)6-7-22-10(18)8-4-2-1-3-5-8;3*12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;1-2-6(11)15-4-3-5(8)7(9,10)16(12,13)14;1-4(10)14-3-2-5(7)6(8,9)15(11,12)13;1-12-3-2-4(6)5(7,8)13(9,10)11/h8-13H,1-7H2,(H,20,21,22);8-11H,1-7H2,(H,20,21,22);8-11H,1-7H2,(H,17,18,19);1-5,9H,6-7H2,(H,19,20,21);2*8-9H,1-7H2,(H,16,17,18);1-5,9H,6-7H2,(H,16,17,18);5H,2-4H2,1H3,(H,12,13,14);5H,2-3H2,1H3,(H,11,12,13);4H,2-3H2,1H3,(H,9,10,11)/p-10
InChIKeyJIJBOAVDMVSJDA-UHFFFAOYSA-D
XLogP18.14
TPSA783.79 Ų
H-Bond Donors
H-Bond Acceptors47
Rotatable Bonds56
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003114.78
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate?
The IUPAC name of 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate (CID 158925282) is 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate.
What is the SMILES notation for 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate?
The canonical SMILES for 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate is CC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].COCCC(F)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1CCCC21.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)C(COC12CC3CC(CC(C3)C1)C2)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)COC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate?
The InChIKey is JIJBOAVDMVSJDA-UHFFFAOYSA-D. The full InChI is InChI=1S/C15H21F3O5S.C14H19F5O4S.C13H19F3O4S.C12H11F5O5S.2C11H17F3O5S.C11H11F3O5S.C7H11F3O5S.C6H9F3O5S.C5H9F3O4S/c16-13(15(17,18)24(20,21)22)4-5-23-14(19)12-7-8-6-11(12)10-3-1-2-9(8)10;15-13(16,17)11(14(18,19)24(20,21)22)7-23-12-4-8-1-9(5-12)3-10(2-8)6-12;14-11(13(15,16)21(17,18)19)7-20-12-4-8-1-9(5-12)3-10(2-8)6-12;13-11(14,15)9(12(16,17)23(19,20)21)6-7-22-10(18)8-4-2-1-3-5-8;3*12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;1-2-6(11)15-4-3-5(8)7(9,10)16(12,13)14;1-4(10)14-3-2-5(7)6(8,9)15(11,12)13;1-12-3-2-4(6)5(7,8)13(9,10)11/h8-13H,1-7H2,(H,20,21,22);8-11H,1-7H2,(H,20,21,22);8-11H,1-7H2,(H,17,18,19);1-5,9H,6-7H2,(H,19,20,21);2*8-9H,1-7H2,(H,16,17,18);1-5,9H,6-7H2,(H,16,17,18);5H,2-4H2,1H3,(H,12,13,14);5H,2-3H2,1H3,(H,11,12,13);4H,2-3H2,1H3,(H,9,10,11)/p-10.
What are the key properties of 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate?
4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate has a molecular weight of 3114.78 g/mol, XLogP of 18.14, 56 rotatable bonds, 0 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyloxymethyl)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-benzoyloxy-1,1-difluoro-2-(trifluoromethyl)butane-1-sulfonate;4-benzoyloxy-1,1,2-trifluorobutane-1-sulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);1,1,2-trifluoro-4-methoxybutane-1-sulfonate;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate is sourced from PubChem (CID 158925282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).