4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate

C33H52F2O11S2 — CID 160881025

IUPAC4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H24O3.C10H14O3S.C8H14F2O5S/c1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-4-5(2)7(11)15-6(3)8(9,10)16(12,13)14/h10-12,17H,3-9H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);5-6H,4H2,1-3H3,(H,12,13,14)
InChIKeySNAJJDHIJLWFRD-UHFFFAOYSA-N
MW726.90 g/mol
LogP6.55
Rot. Bonds11

About 4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate

4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate (PubChem CID 160881025) has the molecular formula C33H52F2O11S2 and a molecular weight of 726.90 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate
PubChem CID160881025
Molecular FormulaC33H52F2O11S2
Molecular Weight726.90 g/mol
Exact Mass726.29
IUPAC Name4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H24O3.C10H14O3S.C8H14F2O5S/c1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-4-5(2)7(11)15-6(3)8(9,10)16(12,13)14/h10-12,17H,3-9H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);5-6H,4H2,1-3H3,(H,12,13,14)
InChIKeySNAJJDHIJLWFRD-UHFFFAOYSA-N
XLogP6.55
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate?
The IUPAC name of 4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate (CID 160881025) is 4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate.
What is the SMILES notation for 4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate?
The canonical SMILES for 4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate is CCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate?
The InChIKey is SNAJJDHIJLWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3.C10H14O3S.C8H14F2O5S/c1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-4-5(2)7(11)15-6(3)8(9,10)16(12,13)14/h10-12,17H,3-9H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);5-6H,4H2,1-3H3,(H,12,13,14).
What are the key properties of 4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate?
4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate has a molecular weight of 726.90 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate is sourced from PubChem (CID 160881025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).