2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene

C54H81F9O19S3 — CID 159262947

IUPAC2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene
SMILESCC(=O)OC(CS(=O)(=O)O)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1(C)CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1.CCC(C)(C)c1ccccc1
InChIInChI=1S/C21H31F3O7S.C17H27F3O7S.C11H16.C5H7F3O5S/c1-5-18(2,3)16(25)31-19(4)13-6-12-7-14(19)10-20(8-12,9-13)17(26)30-15(21(22,23)24)11-32(27,28)29;1-5-15(2,3)14(22)27-16(4)8-6-11(7-9-16)13(21)26-12(17(18,19)20)10-28(23,24)25;1-4-11(2,3)10-8-6-5-7-9-10;1-3(9)13-4(5(6,7)8)2-14(10,11)12/h12-15H,5-11H2,1-4H3,(H,27,28,29);11-12H,5-10H2,1-4H3,(H,23,24,25);5-9H,4H2,1-3H3;4H,2H2,1H3,(H,10,11,12)
InChIKeyKWSXKZCWZJFTNH-UHFFFAOYSA-N
MW1301.41 g/mol
LogP10.93
Rot. Bonds19

About 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene

2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene (PubChem CID 159262947) has the molecular formula C54H81F9O19S3 and a molecular weight of 1301.41 g/mol. Its IUPAC name is 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene.

Molecular Properties

Compound Name2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene
PubChem CID159262947
Molecular FormulaC54H81F9O19S3
Molecular Weight1301.41 g/mol
Exact Mass1300.44
IUPAC Name2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene
SMILESCC(=O)OC(CS(=O)(=O)O)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1(C)CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1.CCC(C)(C)c1ccccc1
InChIInChI=1S/C21H31F3O7S.C17H27F3O7S.C11H16.C5H7F3O5S/c1-5-18(2,3)16(25)31-19(4)13-6-12-7-14(19)10-20(8-12,9-13)17(26)30-15(21(22,23)24)11-32(27,28)29;1-5-15(2,3)14(22)27-16(4)8-6-11(7-9-16)13(21)26-12(17(18,19)20)10-28(23,24)25;1-4-11(2,3)10-8-6-5-7-9-10;1-3(9)13-4(5(6,7)8)2-14(10,11)12/h12-15H,5-11H2,1-4H3,(H,27,28,29);11-12H,5-10H2,1-4H3,(H,23,24,25);5-9H,4H2,1-3H3;4H,2H2,1H3,(H,10,11,12)
InChIKeyKWSXKZCWZJFTNH-UHFFFAOYSA-N
XLogP10.93
TPSA294.61 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.41
LogP ≤ 510.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene?
The IUPAC name of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene (CID 159262947) is 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene.
What is the SMILES notation for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene?
The canonical SMILES for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene is CC(=O)OC(CS(=O)(=O)O)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1(C)CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1.CCC(C)(C)c1ccccc1.
What is the InChIKey of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene?
The InChIKey is KWSXKZCWZJFTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O7S.C17H27F3O7S.C11H16.C5H7F3O5S/c1-5-18(2,3)16(25)31-19(4)13-6-12-7-14(19)10-20(8-12,9-13)17(26)30-15(21(22,23)24)11-32(27,28)29;1-5-15(2,3)14(22)27-16(4)8-6-11(7-9-16)13(21)26-12(17(18,19)20)10-28(23,24)25;1-4-11(2,3)10-8-6-5-7-9-10;1-3(9)13-4(5(6,7)8)2-14(10,11)12/h12-15H,5-11H2,1-4H3,(H,27,28,29);11-12H,5-10H2,1-4H3,(H,23,24,25);5-9H,4H2,1-3H3;4H,2H2,1H3,(H,10,11,12).
What are the key properties of 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene?
2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene has a molecular weight of 1301.41 g/mol, XLogP of 10.93, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-methylbutan-2-ylbenzene is sourced from PubChem (CID 159262947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).