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

C48H50F10O10S2 — CID 158852981

IUPACtert-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
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H29F5O5S.C22H21F5O5S/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;23-21(24,22(25,26)27)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)33(30,31)20(19(28)29)11-13-32-14-12-20/h4-11H,12-17H2,1-3H3;1-8H,9-14H2,(H,28,29)
InChIKeyIZRQHRDPNNSGMZ-UHFFFAOYSA-N
MW1041.03 g/mol
LogP11.04
Rot. Bonds14

About 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

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 (PubChem CID 158852981) has the molecular formula C48H50F10O10S2 and a molecular weight of 1041.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158852981
Molecular FormulaC48H50F10O10S2
Molecular Weight1041.03 g/mol
Exact Mass1040.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C26H29F5O5S.C22H21F5O5S/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;23-21(24,22(25,26)27)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)33(30,31)20(19(28)29)11-13-32-14-12-20/h4-11H,12-17H2,1-3H3;1-8H,9-14H2,(H,28,29)
InChIKeyIZRQHRDPNNSGMZ-UHFFFAOYSA-N
XLogP11.04
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.03
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1.O=C(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-(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?
The InChIKey is IZRQHRDPNNSGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5O5S.C22H21F5O5S/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;23-21(24,22(25,26)27)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)33(30,31)20(19(28)29)11-13-32-14-12-20/h4-11H,12-17H2,1-3H3;1-8H,9-14H2,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 1041.03 g/mol, XLogP of 11.04, 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-(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 is sourced from PubChem (CID 158852981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).