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

C30H31F3O4S — CID 70875989

IUPACethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OS(=O)C(F)(F)F)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C30H31F3O4S/c1-6-36-27(34)20-9-7-19(8-10-20)21-12-14-26(37-38(35)30(31,32)33)23(17-21)22-11-13-24-25(18-22)29(4,5)16-15-28(24,2)3/h7-14,17-18H,6,15-16H2,1-5H3
InChIKeyLZXHXPOFYHGEED-UHFFFAOYSA-N
MW544.64 g/mol
LogP8.11
Rot. Bonds6

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

ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate (PubChem CID 70875989) has the molecular formula C30H31F3O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate
PubChem CID70875989
Molecular FormulaC30H31F3O4S
Molecular Weight544.64 g/mol
Exact Mass544.19
IUPAC Nameethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OS(=O)C(F)(F)F)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C30H31F3O4S/c1-6-36-27(34)20-9-7-19(8-10-20)21-12-14-26(37-38(35)30(31,32)33)23(17-21)22-11-13-24-25(18-22)29(4,5)16-15-28(24,2)3/h7-14,17-18H,6,15-16H2,1-5H3
InChIKeyLZXHXPOFYHGEED-UHFFFAOYSA-N
XLogP8.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate?
The IUPAC name of ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate (CID 70875989) is ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate?
The canonical SMILES for ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OS(=O)C(F)(F)F)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate?
The InChIKey is LZXHXPOFYHGEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O4S/c1-6-36-27(34)20-9-7-19(8-10-20)21-12-14-26(37-38(35)30(31,32)33)23(17-21)22-11-13-24-25(18-22)29(4,5)16-15-28(24,2)3/h7-14,17-18H,6,15-16H2,1-5H3.
What are the key properties of ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate?
ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate has a molecular weight of 544.64 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate is sourced from PubChem (CID 70875989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).