4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol

C31H45F5O10S2 — CID 160658517

IUPAC4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)OCCOC(=O)C(F)(F)S(=O)(=O)O.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H17F3O.C10H14O3S.C8H14F2O6S/c1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-6(2)15-4-5-16-7(11)8(9,10)17(12,13)14/h5-9,17H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyRLJBQMMBOLPXEU-UHFFFAOYSA-N
MW736.81 g/mol
LogP7.24
Rot. Bonds13

About 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol

4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 160658517) has the molecular formula C31H45F5O10S2 and a molecular weight of 736.81 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID160658517
Molecular FormulaC31H45F5O10S2
Molecular Weight736.81 g/mol
Exact Mass736.24
IUPAC Name4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)OCCOC(=O)C(F)(F)S(=O)(=O)O.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H17F3O.C10H14O3S.C8H14F2O6S/c1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-6(2)15-4-5-16-7(11)8(9,10)17(12,13)14/h5-9,17H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyRLJBQMMBOLPXEU-UHFFFAOYSA-N
XLogP7.24
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.81
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
CID 54128911
dilithium;(4-butan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 161037744
2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 121422739
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58364046
1-butan-2-yl-4-(1,1,1-trifluoro-2-methoxypropan-2-yl)benzene
CID 20771639
4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118048676
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 23533183
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 20826531
4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
CID 88869436
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol (CID 160658517) is 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol is CCC(C)OCCOC(=O)C(F)(F)S(=O)(=O)O.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is RLJBQMMBOLPXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O.C10H14O3S.C8H14F2O6S/c1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-6(2)15-4-5-16-7(11)8(9,10)17(12,13)14/h5-9,17H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);6H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 736.81 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 160658517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).