4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C55H63Br2F3O10S2 — CID 161201321

IUPAC4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)C(=O)Oc1c(Br)cc(Br)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C15H15Br2F3O7S.C12H22O2.C10H14O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7(2)13(21)27-12-9(4-8(16)5-10(12)17)14(22)26-11(15(18,19)20)6-28(23,24)25;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-13H;4-5,7,11H,3,6H2,1-2H3,(H,23,24,25);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1
InChIKeyUVAAKFPRZBPDRQ-UHFFFAOYSA-M
MW1165.03 g/mol
LogP15.73
Rot. Bonds13

About 4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 161201321) has the molecular formula C55H63Br2F3O10S2 and a molecular weight of 1165.03 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID161201321
Molecular FormulaC55H63Br2F3O10S2
Molecular Weight1165.03 g/mol
Exact Mass1162.22
IUPAC Name4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)C(=O)Oc1c(Br)cc(Br)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C15H15Br2F3O7S.C12H22O2.C10H14O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7(2)13(21)27-12-9(4-8(16)5-10(12)17)14(22)26-11(15(18,19)20)6-28(23,24)25;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-13H;4-5,7,11H,3,6H2,1-2H3,(H,23,24,25);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1
InChIKeyUVAAKFPRZBPDRQ-UHFFFAOYSA-M
XLogP15.73
TPSA156.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.03
LogP ≤ 515.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-Bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157086836
2-(3,5-Dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyliodanium;10-phenylphenoxathiin-10-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,4,6-tritert-butylbenzenesulfonate
CID 158166155
2-(4-Bromo-3-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-dibromo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium)
CID 161140216
2-(3,5-Dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyliodanium;(4-iodophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
CID 161212289
2-[4-Bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-bromophenyl)-diphenylsulfanium;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 161420356
2-(3,5-Dibromo-2-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-dibromo-4-hydroxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,4,6-tribromobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 161454753

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 161201321) is 4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)C(=O)Oc1c(Br)cc(Br)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is UVAAKFPRZBPDRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C15H15Br2F3O7S.C12H22O2.C10H14O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7(2)13(21)27-12-9(4-8(16)5-10(12)17)14(22)26-11(15(18,19)20)6-28(23,24)25;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-13H;4-5,7,11H,3,6H2,1-2H3,(H,23,24,25);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1165.03 g/mol, XLogP of 15.73, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-[3,5-dibromo-2-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 161201321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).