ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate

C26H31F3O4S — CID 118207269

IUPACethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(CCS(=O)(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C26H31F3O4S/c1-6-33-23(30)18-8-7-17(21(15-18)26(27,28)29)11-14-34(31,32)19-9-10-20-22(16-19)25(4,5)13-12-24(20,2)3/h7-10,15-16H,6,11-14H2,1-5H3
InChIKeyLEKVAEDDTAWTLI-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.25
Rot. Bonds6

About ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate

ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate (PubChem CID 118207269) has the molecular formula C26H31F3O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate
PubChem CID118207269
Molecular FormulaC26H31F3O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Nameethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(CCS(=O)(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C26H31F3O4S/c1-6-33-23(30)18-8-7-17(21(15-18)26(27,28)29)11-14-34(31,32)19-9-10-20-22(16-19)25(4,5)13-12-24(20,2)3/h7-10,15-16H,6,11-14H2,1-5H3
InChIKeyLEKVAEDDTAWTLI-UHFFFAOYSA-N
XLogP6.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
CID 22908098
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate
CID 19920651
ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate
CID 54506198
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
CID 15411447
4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 151465294
ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate
CID 54363444
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
6-[(E)-1-(4-ethylsulfonylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 6435463
2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol
CID 54045323

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate (CID 118207269) is ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(CCS(=O)(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate?
The InChIKey is LEKVAEDDTAWTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O4S/c1-6-33-23(30)18-8-7-17(21(15-18)26(27,28)29)11-14-34(31,32)19-9-10-20-22(16-19)25(4,5)13-12-24(20,2)3/h7-10,15-16H,6,11-14H2,1-5H3.
What are the key properties of ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate?
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate has a molecular weight of 496.59 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 118207269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).