2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate

C64H76F12O27S4-4 — CID 160830294

IUPAC2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C3.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CC(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.COc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1
InChIInChI=1S/C19H25F3O7S.C18H23F3O7S.C16H21F3O7S.C11H11F3O6S/c1-10(2)15(23)29-17(3)13-5-11-4-12(6-13)8-18(17,7-11)16(24)28-14(19(20,21)22)9-30(25,26)27;1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;1-9(20)26-15-5-10-2-11(6-15)4-14(3-10,8-15)13(21)25-12(16(17,18)19)7-27(22,23)24;1-19-8-4-2-7(3-5-8)10(15)20-9(11(12,13)14)6-21(16,17)18/h11-14H,1,4-9H2,2-3H3,(H,25,26,27);11-13H,1,3-9H2,2H3,(H,24,25,26);10-12H,2-8H2,1H3,(H,22,23,24);2-5,9H,6H2,1H3,(H,16,17,18)/p-4
InChIKeySGSFAIREUDHBCX-UHFFFAOYSA-J
MW1633.53 g/mol
LogP8.41
Rot. Bonds22

About 2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate

2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 160830294) has the molecular formula C64H76F12O27S4-4 and a molecular weight of 1633.53 g/mol. Its IUPAC name is 2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate
PubChem CID160830294
Molecular FormulaC64H76F12O27S4-4
Molecular Weight1633.53 g/mol
Exact Mass1632.33
IUPAC Name2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C3.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CC(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.COc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1
InChIInChI=1S/C19H25F3O7S.C18H23F3O7S.C16H21F3O7S.C11H11F3O6S/c1-10(2)15(23)29-17(3)13-5-11-4-12(6-13)8-18(17,7-11)16(24)28-14(19(20,21)22)9-30(25,26)27;1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;1-9(20)26-15-5-10-2-11(6-15)4-14(3-10,8-15)13(21)25-12(16(17,18)19)7-27(22,23)24;1-19-8-4-2-7(3-5-8)10(15)20-9(11(12,13)14)6-21(16,17)18/h11-14H,1,4-9H2,2-3H3,(H,25,26,27);11-13H,1,3-9H2,2H3,(H,24,25,26);10-12H,2-8H2,1H3,(H,22,23,24);2-5,9H,6H2,1H3,(H,16,17,18)/p-4
InChIKeySGSFAIREUDHBCX-UHFFFAOYSA-J
XLogP8.41
TPSA422.13 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.53
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate (CID 160830294) is 2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate is C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C3.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CC(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.COc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.
What is the InChIKey of 2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate?
The InChIKey is SGSFAIREUDHBCX-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H25F3O7S.C18H23F3O7S.C16H21F3O7S.C11H11F3O6S/c1-10(2)15(23)29-17(3)13-5-11-4-12(6-13)8-18(17,7-11)16(24)28-14(19(20,21)22)9-30(25,26)27;1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;1-9(20)26-15-5-10-2-11(6-15)4-14(3-10,8-15)13(21)25-12(16(17,18)19)7-27(22,23)24;1-19-8-4-2-7(3-5-8)10(15)20-9(11(12,13)14)6-21(16,17)18/h11-14H,1,4-9H2,2-3H3,(H,25,26,27);11-13H,1,3-9H2,2H3,(H,24,25,26);10-12H,2-8H2,1H3,(H,22,23,24);2-5,9H,6H2,1H3,(H,16,17,18)/p-4.
What are the key properties of 2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate?
2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 1633.53 g/mol, XLogP of 8.41, 22 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxyadamantane-1-carbonyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(4-methoxybenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 160830294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).