tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate

C27H39F3O5S — CID 158645672

IUPACtert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1(CC(=O)CCCC(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C27H39F3O5S/c1-24(2,3)35-23(32)19-26(15-7-6-8-16-26)18-21(31)12-10-14-25(4,5)36(33,34)22-13-9-11-20(17-22)27(28,29)30/h9,11,13,17H,6-8,10,12,14-16,18-19H2,1-5H3
InChIKeyLUHZRTAGUZBOTA-UHFFFAOYSA-N
MW532.67 g/mol
LogP7.07
Rot. Bonds10

About tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate

tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate (PubChem CID 158645672) has the molecular formula C27H39F3O5S and a molecular weight of 532.67 g/mol. Its IUPAC name is tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate
PubChem CID158645672
Molecular FormulaC27H39F3O5S
Molecular Weight532.67 g/mol
Exact Mass532.25
IUPAC Nametert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1(CC(=O)CCCC(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C27H39F3O5S/c1-24(2,3)35-23(32)19-26(15-7-6-8-16-26)18-21(31)12-10-14-25(4,5)36(33,34)22-13-9-11-20(17-22)27(28,29)30/h9,11,13,17H,6-8,10,12,14-16,18-19H2,1-5H3
InChIKeyLUHZRTAGUZBOTA-UHFFFAOYSA-N
XLogP7.07
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3-(Trifluoromethyl)phenyl)sulfonyl)ethyl benzenepropanoate
CID 21583019
1-Methyl-4-(3-(trifluoromethyl)phenylsulfonyl)cyclohexane carboxylic acid
CID 67054681
Ethyl 1-methyl-4-(3-(trifluoromethyl)phenylsulfonyl)cyclohexanecarboxylate
CID 67054698
1-Propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid
CID 67054699
Ethyl 4-fluoro-1-methyl-4-(3-(trifluoromethyl)phenylsulfonyl)cyclohexane-carboxylate
CID 67054750
Methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67266812
Methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate
CID 67266822
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclohexyl)-acetic acid methyl ester
CID 67266827
Methyl 2-fluoro-2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67266841
Methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67267364
Methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate
CID 67267853
methyl (2R)-2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate
CID 69651979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate (CID 158645672) is tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate is CC(C)(C)OC(=O)CC1(CC(=O)CCCC(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCCC1.
What is the InChIKey of tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate?
The InChIKey is LUHZRTAGUZBOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3O5S/c1-24(2,3)35-23(32)19-26(15-7-6-8-16-26)18-21(31)12-10-14-25(4,5)36(33,34)22-13-9-11-20(17-22)27(28,29)30/h9,11,13,17H,6-8,10,12,14-16,18-19H2,1-5H3.
What are the key properties of tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate?
tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate has a molecular weight of 532.67 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate is sourced from PubChem (CID 158645672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).