1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene

C160H259F14NO20S8-6 — CID 159230243

IUPAC1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(F)c(OC(F)(F)F)c1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CC(Oc2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2)CC(C)O1.CCC(C)C(C)C(C)CCc1ccc(C(F)(F)F)cc1.CCCCCCCc1ccc(C(F)(F)F)c(OC)c1.CCCCCCCc1ccc(C2CC(C)CC(C)C2)cc1.CCCCCCCc1ccc(C2CCCC(C)C2C)cc1.CCCCCCCc1ccc(F)cc1.CCCCCCCc1ncc(C(F)(F)F)c(C)c1C
InChIInChI=1S/C23H38O4S.2C21H34.C17H24F4O3S.C17H25F3.C15H22F3N.C15H21F3O.C13H19F.6C3H8O2S/c1-18(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;1-4-5-6-7-8-11-19-13-15-20(16-14-19)21-12-9-10-17(2)18(21)3;1-4-5-6-7-8-9-19-10-12-20(13-11-19)21-15-17(2)14-18(3)16-21;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;1-5-12(2)14(4)13(3)6-7-15-8-10-16(11-9-15)17(18,19)20;1-4-5-6-7-8-9-14-12(3)11(2)13(10-19-14)15(16,17)18;1-3-4-5-6-7-8-12-9-10-13(15(16,17)18)14(11-12)19-2;1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;6*1-3(2)6(4)5/h11-14,18-20,23H,5-10,15-17H2,1-4H3;13-18,21H,4-12H2,1-3H3;10-13,17-18,21H,4-9,14-16H2,1-3H3;9-10,12-13H,3-8,11H2,1-2H3;8-14H,5-7H2,1-4H3;10H,4-9H2,1-3H3;9-11H,3-8H2,1-2H3;8-11H,2-7H2,1H3;6*3H,1-2H3,(H,4,5)/p-6
InChIKeyPIGGNNZMDBGSJB-UHFFFAOYSA-H
MW3039.33 g/mol
LogP46.25
Rot. Bonds66

About 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene

1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene (PubChem CID 159230243) has the molecular formula C160H259F14NO20S8-6 and a molecular weight of 3039.33 g/mol. Its IUPAC name is 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene.

Molecular Properties

Compound Name1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene
PubChem CID159230243
Molecular FormulaC160H259F14NO20S8-6
Molecular Weight3039.33 g/mol
Exact Mass3036.69
IUPAC Name1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(F)c(OC(F)(F)F)c1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CC(Oc2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2)CC(C)O1.CCC(C)C(C)C(C)CCc1ccc(C(F)(F)F)cc1.CCCCCCCc1ccc(C(F)(F)F)c(OC)c1.CCCCCCCc1ccc(C2CC(C)CC(C)C2)cc1.CCCCCCCc1ccc(C2CCCC(C)C2C)cc1.CCCCCCCc1ccc(F)cc1.CCCCCCCc1ncc(C(F)(F)F)c(C)c1C
InChIInChI=1S/C23H38O4S.2C21H34.C17H24F4O3S.C17H25F3.C15H22F3N.C15H21F3O.C13H19F.6C3H8O2S/c1-18(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;1-4-5-6-7-8-11-19-13-15-20(16-14-19)21-12-9-10-17(2)18(21)3;1-4-5-6-7-8-9-19-10-12-20(13-11-19)21-15-17(2)14-18(3)16-21;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;1-5-12(2)14(4)13(3)6-7-15-8-10-16(11-9-15)17(18,19)20;1-4-5-6-7-8-9-14-12(3)11(2)13(10-19-14)15(16,17)18;1-3-4-5-6-7-8-12-9-10-13(15(16,17)18)14(11-12)19-2;1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;6*1-3(2)6(4)5/h11-14,18-20,23H,5-10,15-17H2,1-4H3;13-18,21H,4-12H2,1-3H3;10-13,17-18,21H,4-9,14-16H2,1-3H3;9-10,12-13H,3-8,11H2,1-2H3;8-14H,5-7H2,1-4H3;10H,4-9H2,1-3H3;9-11H,3-8H2,1-2H3;8-11H,2-7H2,1H3;6*3H,1-2H3,(H,4,5)/p-6
InChIKeyPIGGNNZMDBGSJB-UHFFFAOYSA-H
XLogP46.25
TPSA358.87 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds66
Heavy Atoms203
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003039.33
LogP ≤ 546.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene?
The IUPAC name of 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene (CID 159230243) is 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene.
What is the SMILES notation for 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene?
The canonical SMILES for 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene is CC(C)S(=O)(=O)CCCCCCCc1ccc(F)c(OC(F)(F)F)c1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CC(Oc2ccc(CCCCCCCS(=O)(=O)C(C)C)cc2)CC(C)O1.CCC(C)C(C)C(C)CCc1ccc(C(F)(F)F)cc1.CCCCCCCc1ccc(C(F)(F)F)c(OC)c1.CCCCCCCc1ccc(C2CC(C)CC(C)C2)cc1.CCCCCCCc1ccc(C2CCCC(C)C2C)cc1.CCCCCCCc1ccc(F)cc1.CCCCCCCc1ncc(C(F)(F)F)c(C)c1C.
What is the InChIKey of 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene?
The InChIKey is PIGGNNZMDBGSJB-UHFFFAOYSA-H. The full InChI is InChI=1S/C23H38O4S.2C21H34.C17H24F4O3S.C17H25F3.C15H22F3N.C15H21F3O.C13H19F.6C3H8O2S/c1-18(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;1-4-5-6-7-8-11-19-13-15-20(16-14-19)21-12-9-10-17(2)18(21)3;1-4-5-6-7-8-9-19-10-12-20(13-11-19)21-15-17(2)14-18(3)16-21;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;1-5-12(2)14(4)13(3)6-7-15-8-10-16(11-9-15)17(18,19)20;1-4-5-6-7-8-9-14-12(3)11(2)13(10-19-14)15(16,17)18;1-3-4-5-6-7-8-12-9-10-13(15(16,17)18)14(11-12)19-2;1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;6*1-3(2)6(4)5/h11-14,18-20,23H,5-10,15-17H2,1-4H3;13-18,21H,4-12H2,1-3H3;10-13,17-18,21H,4-9,14-16H2,1-3H3;9-10,12-13H,3-8,11H2,1-2H3;8-14H,5-7H2,1-4H3;10H,4-9H2,1-3H3;9-11H,3-8H2,1-2H3;8-11H,2-7H2,1H3;6*3H,1-2H3,(H,4,5)/p-6.
What are the key properties of 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene?
1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene has a molecular weight of 3039.33 g/mol, XLogP of 46.25, 66 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylcyclohexyl)-4-heptylbenzene;1-(3,5-dimethylcyclohexyl)-4-heptylbenzene;2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenoxy]oxane;1-fluoro-4-heptylbenzene;1-fluoro-4-(7-propan-2-ylsulfonylheptyl)-2-(trifluoromethoxy)benzene;2-heptyl-3,4-dimethyl-5-(trifluoromethyl)pyridine;4-heptyl-2-methoxy-1-(trifluoromethyl)benzene;hexakis(propane-2-sulfinate);1-(trifluoromethyl)-4-(3,4,5-trimethylheptyl)benzene is sourced from PubChem (CID 159230243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).