1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile

C142H146Cl6F11N3O14S7 — CID 159039611

IUPAC1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile
SMILESCC(C)(C)c1cccc(-c2cc(C(=O)NS(C)(=O)=O)ccc2Cl)c1F.CC(C)(C)c1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c1F.CC(C)(C)c1cccc(-c2cc(S(C)(=O)=O)ccc2Cl)c1F.CC(C)(C)c1ccccc(-c2ccc(F)cc2C#N)c1=O.CCS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.CN(C(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1)S(C)(=O)=O.CS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.CSc1cc(F)ccc1-c1ccccc(C(C)(C)C)c1=O
InChIInChI=1S/C19H21ClFNO3S.C18H19ClFNO3S.C18H20ClFOS.C18H16FNO.C18H19FOS.C17H15ClF4O2S.C17H18ClFO2S.C17H18ClFOS/c1-19(2,3)15-8-6-7-13(17(15)21)14-11-12(9-10-16(14)20)18(23)22(4)26(5,24)25;1-18(2,3)14-7-5-6-12(16(14)20)13-10-11(8-9-15(13)19)17(22)21-25(4,23)24;1-5-22(21)12-9-10-16(19)14(11-12)13-7-6-8-15(17(13)20)18(2,3)4;1-18(2,3)16-7-5-4-6-15(17(16)21)14-9-8-13(19)10-12(14)11-20;1-18(2,3)15-8-6-5-7-14(17(15)20)13-10-9-12(19)11-16(13)21-4;1-16(2,3)13-6-4-5-11(15(13)19)12-9-10(7-8-14(12)18)25(23,24)17(20,21)22;1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(22(4,20)21)8-9-15(13)18;1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(21(4)20)8-9-15(13)18/h6-11H,1-5H3;5-10H,1-4H3,(H,21,22);6-11H,5H2,1-4H3;4-10H,1-3H3;5-11H,1-4H3;4-9H,1-3H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyJVWUNIBLIWIVIM-UHFFFAOYSA-N
MW2764.90 g/mol
LogP38.84
Rot. Bonds18

About 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile

1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile (PubChem CID 159039611) has the molecular formula C142H146Cl6F11N3O14S7 and a molecular weight of 2764.90 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile
PubChem CID159039611
Molecular FormulaC142H146Cl6F11N3O14S7
Molecular Weight2764.90 g/mol
Exact Mass2759.68
IUPAC Name1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile
SMILESCC(C)(C)c1cccc(-c2cc(C(=O)NS(C)(=O)=O)ccc2Cl)c1F.CC(C)(C)c1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c1F.CC(C)(C)c1cccc(-c2cc(S(C)(=O)=O)ccc2Cl)c1F.CC(C)(C)c1ccccc(-c2ccc(F)cc2C#N)c1=O.CCS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.CN(C(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1)S(C)(=O)=O.CS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.CSc1cc(F)ccc1-c1ccccc(C(C)(C)C)c1=O
InChIInChI=1S/C19H21ClFNO3S.C18H19ClFNO3S.C18H20ClFOS.C18H16FNO.C18H19FOS.C17H15ClF4O2S.C17H18ClFO2S.C17H18ClFOS/c1-19(2,3)15-8-6-7-13(17(15)21)14-11-12(9-10-16(14)20)18(23)22(4)26(5,24)25;1-18(2,3)14-7-5-6-12(16(14)20)13-10-11(8-9-15(13)19)17(22)21-25(4,23)24;1-5-22(21)12-9-10-16(19)14(11-12)13-7-6-8-15(17(13)20)18(2,3)4;1-18(2,3)16-7-5-4-6-15(17(16)21)14-9-8-13(19)10-12(14)11-20;1-18(2,3)15-8-6-5-7-14(17(15)20)13-10-9-12(19)11-16(13)21-4;1-16(2,3)13-6-4-5-11(15(13)19)12-9-10(7-8-14(12)18)25(23,24)17(20,21)22;1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(22(4,20)21)8-9-15(13)18;1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(21(4)20)8-9-15(13)18/h6-11H,1-5H3;5-10H,1-4H3,(H,21,22);6-11H,5H2,1-4H3;4-10H,1-3H3;5-11H,1-4H3;4-9H,1-3H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyJVWUNIBLIWIVIM-UHFFFAOYSA-N
XLogP38.84
TPSA278.04 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002764.90
LogP ≤ 538.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile with MolForge

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Related Compounds

1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;bis(1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene);2-tert-butyl-7-(2,4-difluorophenyl)cyclohepta-2,4,6-trien-1-one;2-tert-butyl-7-(4-fluoro-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;1-[3-(3-tert-butyl-2-fluorophenyl)-4-chlorophenyl]ethanone;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile
CID 157228236
1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;1-[3-(3-tert-butyl-2-fluorophenyl)-4-chlorophenyl]ethanone
CID 161241388
2-tert-butyl-6-(5-ethylsulfinyl-2-methylphenyl)pyridine;2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine;2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-methyl-5-methylsulfonylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;3-(6-tert-butyl-2-pyridinyl)-N,4-dimethyl-N-methylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-N-ethylsulfonyl-4-methylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-methyl-N-methylsulfonylbenzamide;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone
CID 161019160
1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfanyl)phenyl]-2-fluorobenzene;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;1-[3-(3-tert-butyl-2-fluorophenyl)-4-chlorophenyl]ethanone
CID 159777590
N-[1-[3-tert-butyl-5-(2-chloro-5-methylsulfonylphenyl)-4-fluorophenyl]ethylsulfonyl]-3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide
CID 129169364
3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide
CID 118329322
3-(3-tert-butyl-2-fluorophenyl)-4-chlorobenzamide
CID 176632113
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide
CID 68603129
3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol
CID 123432428
1-(2-chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene
CID 118330518
4-[5-chloro-3-[2-(trifluoromethyl)phenyl]indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide
CID 135357199
2-(3-tert-butyl-2-chlorophenyl)cyclohepta-2,4,6-trien-1-one;2-tert-butyl-7-(2-chlorophenyl)cyclohepta-2,4,6-trien-1-one;2-tert-butyl-7-(2-fluoro-4-methylphenyl)cyclohepta-2,4,6-trien-1-one;2-(3-tert-butyl-2-fluorophenyl)cyclohepta-2,4,6-trien-1-one;2-tert-butyl-7-(2-fluorophenyl)cyclohepta-2,4,6-trien-1-one;2-[3-tert-butyl-2-(hydroxymethyl)phenyl]cyclohepta-2,4,6-trien-1-one;bis(2-tert-butyl-7-(2-methylphenyl)cyclohepta-2,4,6-trien-1-one);2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)benzonitrile;2-[3-tert-butyl-2-(sulfanylmethyl)phenyl]cyclohepta-2,4,6-trien-1-one
CID 157463089

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile (CID 159039611) is 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile is CC(C)(C)c1cccc(-c2cc(C(=O)NS(C)(=O)=O)ccc2Cl)c1F.CC(C)(C)c1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c1F.CC(C)(C)c1cccc(-c2cc(S(C)(=O)=O)ccc2Cl)c1F.CC(C)(C)c1ccccc(-c2ccc(F)cc2C#N)c1=O.CCS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.CN(C(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1)S(C)(=O)=O.CS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.CSc1cc(F)ccc1-c1ccccc(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile?
The InChIKey is JVWUNIBLIWIVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO3S.C18H19ClFNO3S.C18H20ClFOS.C18H16FNO.C18H19FOS.C17H15ClF4O2S.C17H18ClFO2S.C17H18ClFOS/c1-19(2,3)15-8-6-7-13(17(15)21)14-11-12(9-10-16(14)20)18(23)22(4)26(5,24)25;1-18(2,3)14-7-5-6-12(16(14)20)13-10-11(8-9-15(13)19)17(22)21-25(4,23)24;1-5-22(21)12-9-10-16(19)14(11-12)13-7-6-8-15(17(13)20)18(2,3)4;1-18(2,3)16-7-5-4-6-15(17(16)21)14-9-8-13(19)10-12(14)11-20;1-18(2,3)15-8-6-5-7-14(17(15)20)13-10-9-12(19)11-16(13)21-4;1-16(2,3)13-6-4-5-11(15(13)19)12-9-10(7-8-14(12)18)25(23,24)17(20,21)22;1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(22(4,20)21)8-9-15(13)18;1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(21(4)20)8-9-15(13)18/h6-11H,1-5H3;5-10H,1-4H3,(H,21,22);6-11H,5H2,1-4H3;4-10H,1-3H3;5-11H,1-4H3;4-9H,1-3H3;5-10H,1-4H3;5-10H,1-4H3.
What are the key properties of 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile?
1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile has a molecular weight of 2764.90 g/mol, XLogP of 38.84, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-chloro-5-ethylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfinylphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfonylphenyl)-2-fluorobenzene;1-tert-butyl-3-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluorobenzene;2-tert-butyl-7-(4-fluoro-2-methylsulfanylphenyl)cyclohepta-2,4,6-trien-1-one;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-methylsulfonylbenzamide;2-(6-tert-butyl-7-oxocyclohepta-1,3,5-trien-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 159039611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).