2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate

C66H85F2NO10S2 — CID 157071376

IUPAC2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)c1ccncc1.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C14H18F2O5S.C14H21NO2.C10H20O2.C10H14O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9/h1-13H;5-10H,4H2,1-3H3,(H,18,19,20);7-10H,6H2,1-5H3;7H2,1-6H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1
InChIKeyACLXXIAXCZPTMU-UHFFFAOYSA-M
MW1154.53 g/mol
LogP17.58
Rot. Bonds15

About 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate

2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate (PubChem CID 157071376) has the molecular formula C66H85F2NO10S2 and a molecular weight of 1154.53 g/mol. Its IUPAC name is 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
PubChem CID157071376
Molecular FormulaC66H85F2NO10S2
Molecular Weight1154.53 g/mol
Exact Mass1153.56
IUPAC Name2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)c1ccncc1.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C14H18F2O5S.C14H21NO2.C10H20O2.C10H14O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9/h1-13H;5-10H,4H2,1-3H3,(H,18,19,20);7-10H,6H2,1-5H3;7H2,1-6H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1
InChIKeyACLXXIAXCZPTMU-UHFFFAOYSA-M
XLogP17.58
TPSA169.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.53
LogP ≤ 517.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate (CID 157071376) is 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)c1ccncc1.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is ACLXXIAXCZPTMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C14H18F2O5S.C14H21NO2.C10H20O2.C10H14O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9/h1-13H;5-10H,4H2,1-3H3,(H,18,19,20);7-10H,6H2,1-5H3;7H2,1-6H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1.
What are the key properties of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate?
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1154.53 g/mol, XLogP of 17.58, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 157071376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).