tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate

C48H54BrF5O10S2 — CID 159389237

IUPACtert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CCOCC1.CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H29F5O5S.C22H25BrO5S/c1-23(2,3)36-22(32)24(14-16-35-17-15-24)37(33,34)21-10-8-20(9-11-21)19-6-4-18(5-7-19)12-13-25(27,28)26(29,30)31;1-21(2,3)28-20(24)22(12-14-27-15-13-22)29(25,26)19-10-6-17(7-11-19)16-4-8-18(23)9-5-16/h4-11H,12-17H2,1-3H3;4-11H,12-15H2,1-3H3
InChIKeyLLXAXOBTYXTXML-UHFFFAOYSA-N
MW1029.98 g/mol
LogP10.93
Rot. Bonds11

About tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (PubChem CID 159389237) has the molecular formula C48H54BrF5O10S2 and a molecular weight of 1029.98 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
PubChem CID159389237
Molecular FormulaC48H54BrF5O10S2
Molecular Weight1029.98 g/mol
Exact Mass1028.23
IUPAC Nametert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CCOCC1.CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H29F5O5S.C22H25BrO5S/c1-23(2,3)36-22(32)24(14-16-35-17-15-24)37(33,34)21-10-8-20(9-11-21)19-6-4-18(5-7-19)12-13-25(27,28)26(29,30)31;1-21(2,3)28-20(24)22(12-14-27-15-13-22)29(25,26)19-10-6-17(7-11-19)16-4-8-18(23)9-5-16/h4-11H,12-17H2,1-3H3;4-11H,12-15H2,1-3H3
InChIKeyLLXAXOBTYXTXML-UHFFFAOYSA-N
XLogP10.93
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.98
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
CID 158513574
Tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate;4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
CID 158852981
2,2-Dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
CID 159320538
Tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
CID 160116280
Tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
CID 161577926
Tert-butyl 4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoate;4-methoxy-2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylbutanoic acid
CID 161824847
Tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
CID 161906195
Tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate;4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
CID 162026787
tert-butyl 4-{[4-(4-bromophenyl)phenyl]sulfonyl}perhydro-2H-pyran-4-carboxylate
CID 58623093
5-[4-(4-Bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate
CID 157309259
Tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate;1-butyl-4-iodobenzene;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyloxane-4-carboxylate
CID 161659535
1-Bromo-4-methylbenzene;tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyloxane-4-carboxylate
CID 161951424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (CID 159389237) is tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CCOCC1.CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is LLXAXOBTYXTXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5O5S.C22H25BrO5S/c1-23(2,3)36-22(32)24(14-16-35-17-15-24)37(33,34)21-10-8-20(9-11-21)19-6-4-18(5-7-19)12-13-25(27,28)26(29,30)31;1-21(2,3)28-20(24)22(12-14-27-15-13-22)29(25,26)19-10-6-17(7-11-19)16-4-8-18(23)9-5-16/h4-11H,12-17H2,1-3H3;4-11H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 1029.98 g/mol, XLogP of 10.93, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 159389237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).