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

C48H54F6O10S2 — CID 162026787

IUPACtert-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
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H31F3O5S.C22H23F3O5S/c1-24(2,3)34-23(30)25(15-17-33-18-16-25)35(31,32)22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-4-14-26(27,28)29;23-22(24,25)11-1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)31(28,29)21(20(26)27)12-14-30-15-13-21/h6-13H,4-5,14-18H2,1-3H3;3-10H,1-2,11-15H2,(H,26,27)
InChIKeyYVMIMBTXEPPOBP-UHFFFAOYSA-N
MW969.07 g/mol
LogP10.55
Rot. Bonds14

About 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

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 (PubChem CID 162026787) has the molecular formula C48H54F6O10S2 and a molecular weight of 969.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162026787
Molecular FormulaC48H54F6O10S2
Molecular Weight969.07 g/mol
Exact Mass968.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H31F3O5S.C22H23F3O5S/c1-24(2,3)34-23(30)25(15-17-33-18-16-25)35(31,32)22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-4-14-26(27,28)29;23-22(24,25)11-1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)31(28,29)21(20(26)27)12-14-30-15-13-21/h6-13H,4-5,14-18H2,1-3H3;3-10H,1-2,11-15H2,(H,26,27)
InChIKeyYVMIMBTXEPPOBP-UHFFFAOYSA-N
XLogP10.55
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.07
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-({4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl}sulfonyl)perhydro-2H-pyran-4-carboxylate
CID 58623053
4-({4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl}sulfonyl)perhydro-2H-pyran-4-carboxylic acid
CID 58623100
tert-butyl 4-({4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl}sulfonyl)perhydro-2H-pyran-4-carboxylate
CID 58623165
4-({4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl}sulfonyl)perhydro-2H-pyran-4-carboxylic acid
CID 58623197
Tert-butyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
CID 58623213
Tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
CID 58623279
Oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
CID 58623290
4-[4-[4-(3,3-Difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
CID 69603298
4-[4-[4-(4,4-Difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
CID 69603374
[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
CID 89439508
Propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate
CID 142845770
2-Methylbut-3-en-2-yl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
CID 142845803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of 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?
The InChIKey is YVMIMBTXEPPOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O5S.C22H23F3O5S/c1-24(2,3)34-23(30)25(15-17-33-18-16-25)35(31,32)22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-4-14-26(27,28)29;23-22(24,25)11-1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)31(28,29)21(20(26)27)12-14-30-15-13-21/h6-13H,4-5,14-18H2,1-3H3;3-10H,1-2,11-15H2,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 969.07 g/mol, XLogP of 10.55, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162026787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).