tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate

C51H57F10NO8S2 — CID 158199687

IUPACtert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1.CC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H34F5NO4S.C22H23F5O4S/c1-26(2,3)39-25(36)27(16-18-35(19-17-27)23-10-11-23)40(37,38)24-12-8-22(9-13-24)21-6-4-20(5-7-21)14-15-28(30,31)29(32,33)34;1-20(2,3)31-19(28)14-32(29,30)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-21(23,24)22(25,26)27/h4-9,12-13,23H,10-11,14-19H2,1-3H3;4-11H,12-14H2,1-3H3
InChIKeyGATWHQGJPLKLMR-UHFFFAOYSA-N
MW1066.13 g/mol
LogP12.20
Rot. Bonds15

About tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate

tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate (PubChem CID 158199687) has the molecular formula C51H57F10NO8S2 and a molecular weight of 1066.13 g/mol. Its IUPAC name is tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
PubChem CID158199687
Molecular FormulaC51H57F10NO8S2
Molecular Weight1066.13 g/mol
Exact Mass1065.34
IUPAC Nametert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1.CC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H34F5NO4S.C22H23F5O4S/c1-26(2,3)39-25(36)27(16-18-35(19-17-27)23-10-11-23)40(37,38)24-12-8-22(9-13-24)21-6-4-20(5-7-21)14-15-28(30,31)29(32,33)34;1-20(2,3)31-19(28)14-32(29,30)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-21(23,24)22(25,26)27/h4-9,12-13,23H,10-11,14-19H2,1-3H3;4-11H,12-14H2,1-3H3
InChIKeyGATWHQGJPLKLMR-UHFFFAOYSA-N
XLogP12.20
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.13
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
The IUPAC name of tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate (CID 158199687) is tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
The canonical SMILES for tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1.CC(C)(C)OC(=O)CS(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
The InChIKey is GATWHQGJPLKLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5NO4S.C22H23F5O4S/c1-26(2,3)39-25(36)27(16-18-35(19-17-27)23-10-11-23)40(37,38)24-12-8-22(9-13-24)21-6-4-20(5-7-21)14-15-28(30,31)29(32,33)34;1-20(2,3)31-19(28)14-32(29,30)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-21(23,24)22(25,26)27/h4-9,12-13,23H,10-11,14-19H2,1-3H3;4-11H,12-14H2,1-3H3.
What are the key properties of tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate?
tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate has a molecular weight of 1066.13 g/mol, XLogP of 12.20, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate is sourced from PubChem (CID 158199687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).