ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C104H76F12O14S4 — CID 157303196

IUPACethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)c2cc(S(C)(=O)=O)c(-c3ccc(C(F)(F)F)cc3)cc2c1.CCOC(=O)c1cc(-c2ccccc2)c2cc(S(C)=O)c(-c3ccc(C(F)(F)F)cc3)cc2c1.CS(=O)(=O)c1cc2c(-c3ccccc3)cc(C(=O)O)cc2cc1-c1ccc(C(F)(F)F)cc1.CS(=O)c1cc2c(-c3ccccc3)cc(C(=O)O)cc2cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F3O4S.C27H21F3O3S.C25H17F3O4S.C25H17F3O3S/c1-3-34-26(31)20-13-19-14-24(18-9-11-21(12-10-18)27(28,29)30)25(35(2,32)33)16-23(19)22(15-20)17-7-5-4-6-8-17;1-3-33-26(31)20-13-19-14-24(18-9-11-21(12-10-18)27(28,29)30)25(34(2)32)16-23(19)22(15-20)17-7-5-4-6-8-17;1-33(31,32)23-14-21-17(12-22(23)16-7-9-19(10-8-16)25(26,27)28)11-18(24(29)30)13-20(21)15-5-3-2-4-6-15;1-32(31)23-14-21-17(12-22(23)16-7-9-19(10-8-16)25(26,27)28)11-18(24(29)30)13-20(21)15-5-3-2-4-6-15/h4-16H,3H2,1-2H3;4-16H,3H2,1-2H3;2-14H,1H3,(H,29,30);2-14H,1H3,(H,29,30)
InChIKeyBCDIFNOAESMVSN-UHFFFAOYSA-N
MW1905.98 g/mol
LogP26.80
Rot. Bonds18

About ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 157303196) has the molecular formula C104H76F12O14S4 and a molecular weight of 1905.98 g/mol. Its IUPAC name is ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID157303196
Molecular FormulaC104H76F12O14S4
Molecular Weight1905.98 g/mol
Exact Mass1904.39
IUPAC Nameethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)c2cc(S(C)(=O)=O)c(-c3ccc(C(F)(F)F)cc3)cc2c1.CCOC(=O)c1cc(-c2ccccc2)c2cc(S(C)=O)c(-c3ccc(C(F)(F)F)cc3)cc2c1.CS(=O)(=O)c1cc2c(-c3ccccc3)cc(C(=O)O)cc2cc1-c1ccc(C(F)(F)F)cc1.CS(=O)c1cc2c(-c3ccccc3)cc(C(=O)O)cc2cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F3O4S.C27H21F3O3S.C25H17F3O4S.C25H17F3O3S/c1-3-34-26(31)20-13-19-14-24(18-9-11-21(12-10-18)27(28,29)30)25(35(2,32)33)16-23(19)22(15-20)17-7-5-4-6-8-17;1-3-33-26(31)20-13-19-14-24(18-9-11-21(12-10-18)27(28,29)30)25(34(2)32)16-23(19)22(15-20)17-7-5-4-6-8-17;1-33(31,32)23-14-21-17(12-22(23)16-7-9-19(10-8-16)25(26,27)28)11-18(24(29)30)13-20(21)15-5-3-2-4-6-15;1-32(31)23-14-21-17(12-22(23)16-7-9-19(10-8-16)25(26,27)28)11-18(24(29)30)13-20(21)15-5-3-2-4-6-15/h4-16H,3H2,1-2H3;4-16H,3H2,1-2H3;2-14H,1H3,(H,29,30);2-14H,1H3,(H,29,30)
InChIKeyBCDIFNOAESMVSN-UHFFFAOYSA-N
XLogP26.80
TPSA229.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001905.98
LogP ≤ 526.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid with MolForge

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Related Compounds

4-(4-(Methylsulfonyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 54585843
4-[4-(Methylsulfinyl)phenyl]-7-[4-(trifluoromethyl)phenyl]-2-naphthoic acid
CID 42628972
9-Naphthalen-2-ylsulfonylnona-2,7-diynyl anthracene-2-carboxylate
CID 44326753
9-Naphthalen-2-ylsulfonylnona-2,7-diynyl anthracene-1-carboxylate
CID 44326767
10-Naphthalen-2-ylsulfonyldeca-2,8-diynyl anthracene-2-carboxylate
CID 44326883
11-Naphthalen-2-ylsulfonylundeca-2,9-diynyl anthracene-1-carboxylate
CID 44326991
10-Naphthalen-2-ylsulfonyldeca-2,8-diynyl anthracene-1-carboxylate
CID 44326994
11-Naphthalen-2-ylsulfonylundeca-2,9-diynyl anthracene-2-carboxylate
CID 44327004
Methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate
CID 134839701
3-Methylsulfonyl-6-trifluoromethylphenanthrene-9-carboxylic acid
CID 632715
Ethyl 3-methylsulfonyl-6-trifluoromethylphenanthrene-9-carboxylate
CID 633888
6-Methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 59590472

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 157303196) is ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CCOC(=O)c1cc(-c2ccccc2)c2cc(S(C)(=O)=O)c(-c3ccc(C(F)(F)F)cc3)cc2c1.CCOC(=O)c1cc(-c2ccccc2)c2cc(S(C)=O)c(-c3ccc(C(F)(F)F)cc3)cc2c1.CS(=O)(=O)c1cc2c(-c3ccccc3)cc(C(=O)O)cc2cc1-c1ccc(C(F)(F)F)cc1.CS(=O)c1cc2c(-c3ccccc3)cc(C(=O)O)cc2cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is BCDIFNOAESMVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O4S.C27H21F3O3S.C25H17F3O4S.C25H17F3O3S/c1-3-34-26(31)20-13-19-14-24(18-9-11-21(12-10-18)27(28,29)30)25(35(2,32)33)16-23(19)22(15-20)17-7-5-4-6-8-17;1-3-33-26(31)20-13-19-14-24(18-9-11-21(12-10-18)27(28,29)30)25(34(2)32)16-23(19)22(15-20)17-7-5-4-6-8-17;1-33(31,32)23-14-21-17(12-22(23)16-7-9-19(10-8-16)25(26,27)28)11-18(24(29)30)13-20(21)15-5-3-2-4-6-15;1-32(31)23-14-21-17(12-22(23)16-7-9-19(10-8-16)25(26,27)28)11-18(24(29)30)13-20(21)15-5-3-2-4-6-15/h4-16H,3H2,1-2H3;4-16H,3H2,1-2H3;2-14H,1H3,(H,29,30);2-14H,1H3,(H,29,30).
What are the key properties of ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 1905.98 g/mol, XLogP of 26.80, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 157303196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).