4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium)

C138H164F2O12S4 — CID 159161593

IUPAC4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium)
SMILESCC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C15H24O.C14H18F2O5S.2C14H14.C10H14O3S.2C10H14O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;2*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*1-15H;2*8-12H,6-7H2,1-5H3;5-10H,4H2,1-3H3,(H,18,19,20);2*3-10H,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3/q2*+1;;;;;;;;/p-2
InChIKeyKKNZYUKPVPYVES-UHFFFAOYSA-L
MW2181.08 g/mol
LogP38.02
Rot. Bonds29

About 4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium)

4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium) (PubChem CID 159161593) has the molecular formula C138H164F2O12S4 and a molecular weight of 2181.08 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium).

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium)
PubChem CID159161593
Molecular FormulaC138H164F2O12S4
Molecular Weight2181.08 g/mol
Exact Mass2179.11
IUPAC Name4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium)
SMILESCC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C15H24O.C14H18F2O5S.2C14H14.C10H14O3S.2C10H14O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;2*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*1-15H;2*8-12H,6-7H2,1-5H3;5-10H,4H2,1-3H3,(H,18,19,20);2*3-10H,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3/q2*+1;;;;;;;;/p-2
InChIKeyKKNZYUKPVPYVES-UHFFFAOYSA-L
XLogP38.02
TPSA199.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002181.08
LogP ≤ 538.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium)?
The IUPAC name of 4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium) (CID 159161593) is 4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium).
What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium)?
The canonical SMILES for 4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium) is CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium)?
The InChIKey is KKNZYUKPVPYVES-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.2C15H24O.C14H18F2O5S.2C14H14.C10H14O3S.2C10H14O/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;2*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*1-15H;2*8-12H,6-7H2,1-5H3;5-10H,4H2,1-3H3,(H,18,19,20);2*3-10H,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3/q2*+1;;;;;;;;/p-2.
What are the key properties of 4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium)?
4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium) has a molecular weight of 2181.08 g/mol, XLogP of 38.02, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);bis(4-butan-2-ylphenol);bis(1,2-dimethyl-1,2-dihydroacenaphthylene);bis(triphenylsulfanium) is sourced from PubChem (CID 159161593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).