1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C107H157F10NO16S5 — CID 158510832

IUPAC1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(F)c(OC(F)(F)F)c1.CC(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.CC1CC(Oc2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2)CC(C)O1.CC1CCCC(c2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2)C1C.COc1cc(CCCCCCCS(=O)(=O)C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C25H28F3NO4S.C24H40O2S.C23H38O4S.C18H27F3O3S.C17H24F4O3S/c1-17(2)34(32,33)15-7-5-3-4-6-8-18-9-14-21-22(16-18)24(31)29(23(21)30)20-12-10-19(11-13-20)25(26,27)28;1-19(2)27(25,26)18-9-7-5-6-8-12-22-14-16-23(17-15-22)24-13-10-11-20(3)21(24)4;1-18(2)28(24,25)15-9-7-5-6-8-10-21-11-13-22(14-12-21)27-23-16-19(3)26-20(4)17-23;1-14(2)25(22,23)12-8-6-4-5-7-9-15-10-11-16(18(19,20)21)17(13-15)24-3;1-13(2)25(22,23)11-7-5-3-4-6-8-14-9-10-15(18)16(12-14)24-17(19,20)21/h9-14,16-17H,3-8,15H2,1-2H3;14-17,19-21,24H,5-13,18H2,1-4H3;11-14,18-20,23H,5-10,15-17H2,1-4H3;10-11,13-14H,4-9,12H2,1-3H3;9-10,12-13H,3-8,11H2,1-2H3
InChIKeyHLAKNTISZHMBFO-UHFFFAOYSA-N
MW2063.74 g/mol
LogP27.77
Rot. Bonds51

About 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 158510832) has the molecular formula C107H157F10NO16S5 and a molecular weight of 2063.74 g/mol. Its IUPAC name is 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID158510832
Molecular FormulaC107H157F10NO16S5
Molecular Weight2063.74 g/mol
Exact Mass2061.99
IUPAC Name1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(F)c(OC(F)(F)F)c1.CC(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.CC1CC(Oc2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2)CC(C)O1.CC1CCCC(c2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2)C1C.COc1cc(CCCCCCCS(=O)(=O)C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C25H28F3NO4S.C24H40O2S.C23H38O4S.C18H27F3O3S.C17H24F4O3S/c1-17(2)34(32,33)15-7-5-3-4-6-8-18-9-14-21-22(16-18)24(31)29(23(21)30)20-12-10-19(11-13-20)25(26,27)28;1-19(2)27(25,26)18-9-7-5-6-8-12-22-14-16-23(17-15-22)24-13-10-11-20(3)21(24)4;1-18(2)28(24,25)15-9-7-5-6-8-10-21-11-13-22(14-12-21)27-23-16-19(3)26-20(4)17-23;1-14(2)25(22,23)12-8-6-4-5-7-9-15-10-11-16(18(19,20)21)17(13-15)24-3;1-13(2)25(22,23)11-7-5-3-4-6-8-14-9-10-15(18)16(12-14)24-17(19,20)21/h9-14,16-17H,3-8,15H2,1-2H3;14-17,19-21,24H,5-13,18H2,1-4H3;11-14,18-20,23H,5-10,15-17H2,1-4H3;10-11,13-14H,4-9,12H2,1-3H3;9-10,12-13H,3-8,11H2,1-2H3
InChIKeyHLAKNTISZHMBFO-UHFFFAOYSA-N
XLogP27.77
TPSA245.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds51
Heavy Atoms139
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002063.74
LogP ≤ 527.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 158510832) is 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)S(=O)(=O)CCCCCCCc1ccc(F)c(OC(F)(F)F)c1.CC(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.CC1CC(Oc2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2)CC(C)O1.CC1CCCC(c2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2)C1C.COc1cc(CCCCCCCS(=O)(=O)C(C)C)ccc1C(F)(F)F.
What is the InChIKey of 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is HLAKNTISZHMBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4S.C24H40O2S.C23H38O4S.C18H27F3O3S.C17H24F4O3S/c1-17(2)34(32,33)15-7-5-3-4-6-8-18-9-14-21-22(16-18)24(31)29(23(21)30)20-12-10-19(11-13-20)25(26,27)28;1-19(2)27(25,26)18-9-7-5-6-8-12-22-14-16-23(17-15-22)24-13-10-11-20(3)21(24)4;1-18(2)28(24,25)15-9-7-5-6-8-10-21-11-13-22(14-12-21)27-23-16-19(3)26-20(4)17-23;1-14(2)25(22,23)12-8-6-4-5-7-9-15-10-11-16(18(19,20)21)17(13-15)24-3;1-13(2)25(22,23)11-7-5-3-4-6-8-14-9-10-15(18)16(12-14)24-17(19,20)21/h9-14,16-17H,3-8,15H2,1-2H3;14-17,19-21,24H,5-13,18H2,1-4H3;11-14,18-20,23H,5-10,15-17H2,1-4H3;10-11,13-14H,4-9,12H2,1-3H3;9-10,12-13H,3-8,11H2,1-2H3.
What are the key properties of 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 2063.74 g/mol, XLogP of 27.77, 51 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylcyclohexyl)-4-(7-propan-2-ylsulfonylheptyl)benzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-methoxy-4-(7-propan-2-ylsulfonylheptyl)-1-(trifluoromethyl)benzene;5-(7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 158510832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).