4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

C31H46F2O10S2 — CID 159069490

IUPAC4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C3)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H32F2O7S.C10H14O3S/c1-6-18(3,4)16(24)30-19(5)14-7-13-8-15(19)11-20(9-13,10-14)17(25)29-12(2)21(22,23)31(26,27)28;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h12-15H,6-11H2,1-5H3,(H,26,27,28);4-8H,3H2,1-2H3,(H,11,12,13)
InChIKeyJZLSJSIQSOLKAA-UHFFFAOYSA-N
MW680.83 g/mol
LogP6.41
Rot. Bonds10

About 4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 159069490) has the molecular formula C31H46F2O10S2 and a molecular weight of 680.83 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID159069490
Molecular FormulaC31H46F2O10S2
Molecular Weight680.83 g/mol
Exact Mass680.25
IUPAC Name4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C3)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H32F2O7S.C10H14O3S/c1-6-18(3,4)16(24)30-19(5)14-7-13-8-15(19)11-20(9-13,10-14)17(25)29-12(2)21(22,23)31(26,27)28;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h12-15H,6-11H2,1-5H3,(H,26,27,28);4-8H,3H2,1-2H3,(H,11,12,13)
InChIKeyJZLSJSIQSOLKAA-UHFFFAOYSA-N
XLogP6.41
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 159069490) is 4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C3)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is JZLSJSIQSOLKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O7S.C10H14O3S/c1-6-18(3,4)16(24)30-19(5)14-7-13-8-15(19)11-20(9-13,10-14)17(25)29-12(2)21(22,23)31(26,27)28;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h12-15H,6-11H2,1-5H3,(H,26,27,28);4-8H,3H2,1-2H3,(H,11,12,13).
What are the key properties of 4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?
4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 680.83 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonic acid;2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 159069490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).