1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine

C159H255F3N4O24S9-6 — CID 158716076

IUPAC1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccco2)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(C(F)(F)F)cn1.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-].CCCCCCCc1ccc(-c2ccno2)cc1.CCCCCCCc1ccc(N2CCCCC2=O)cc1.CCCCCCCc1ccc(OC2CCCCC2)cc1.CCCCCCCc1ccc(OCC2CC2)cc1.CCCCCCCc1ccc(S(=O)(=O)NC(C)C)cc1.CCCCCCCc1cccc(OC2CCCCC2)c1
InChIInChI=1S/C20H28O3S.2C19H30O.C18H27NO.C17H26O.C16H24F3NO2S.C16H27NO2S.C16H21NO.6C3H8O2S/c1-17(2)24(21,22)16-7-5-3-4-6-9-18-11-13-19(14-12-18)20-10-8-15-23-20;1-2-3-4-5-7-11-17-12-10-15-19(16-17)20-18-13-8-6-9-14-18;1-2-3-4-5-7-10-17-13-15-19(16-14-17)20-18-11-8-6-9-12-18;1-2-3-4-5-6-9-16-11-13-17(14-12-16)19-15-8-7-10-18(19)20;1-2-3-4-5-6-7-15-10-12-17(13-11-15)18-14-16-8-9-16;1-13(2)23(21,22)11-7-5-3-4-6-8-15-10-9-14(12-20-15)16(17,18)19;1-4-5-6-7-8-9-15-10-12-16(13-11-15)20(18,19)17-14(2)3;1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-13-17-18-16;6*1-3(2)6(4)5/h8,10-15,17H,3-7,9,16H2,1-2H3;10,12,15-16,18H,2-9,11,13-14H2,1H3;13-16,18H,2-12H2,1H3;11-14H,2-10,15H2,1H3;10-13,16H,2-9,14H2,1H3;9-10,12-13H,3-8,11H2,1-2H3;10-14,17H,4-9H2,1-3H3;8-13H,2-7H2,1H3;6*3H,1-2H3,(H,4,5)/p-6
InChIKeyDAJBQAPTXGHSGU-UHFFFAOYSA-H
MW2952.39 g/mol
LogP41.59
Rot. Bonds73

About 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine

1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine (PubChem CID 158716076) has the molecular formula C159H255F3N4O24S9-6 and a molecular weight of 2952.39 g/mol. Its IUPAC name is 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine
PubChem CID158716076
Molecular FormulaC159H255F3N4O24S9-6
Molecular Weight2952.39 g/mol
Exact Mass2949.63
IUPAC Name1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccco2)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(C(F)(F)F)cn1.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-].CCCCCCCc1ccc(-c2ccno2)cc1.CCCCCCCc1ccc(N2CCCCC2=O)cc1.CCCCCCCc1ccc(OC2CCCCC2)cc1.CCCCCCCc1ccc(OCC2CC2)cc1.CCCCCCCc1ccc(S(=O)(=O)NC(C)C)cc1.CCCCCCCc1cccc(OC2CCCCC2)c1
InChIInChI=1S/C20H28O3S.2C19H30O.C18H27NO.C17H26O.C16H24F3NO2S.C16H27NO2S.C16H21NO.6C3H8O2S/c1-17(2)24(21,22)16-7-5-3-4-6-9-18-11-13-19(14-12-18)20-10-8-15-23-20;1-2-3-4-5-7-11-17-12-10-15-19(16-17)20-18-13-8-6-9-14-18;1-2-3-4-5-7-10-17-13-15-19(16-14-17)20-18-11-8-6-9-12-18;1-2-3-4-5-6-9-16-11-13-17(14-12-16)19-15-8-7-10-18(19)20;1-2-3-4-5-6-7-15-10-12-17(13-11-15)18-14-16-8-9-16;1-13(2)23(21,22)11-7-5-3-4-6-8-15-10-9-14(12-20-15)16(17,18)19;1-4-5-6-7-8-9-15-10-12-16(13-11-15)20(18,19)17-14(2)3;1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-13-17-18-16;6*1-3(2)6(4)5/h8,10-15,17H,3-7,9,16H2,1-2H3;10,12,15-16,18H,2-9,11,13-14H2,1H3;13-16,18H,2-12H2,1H3;11-14H,2-10,15H2,1H3;10-13,16H,2-9,14H2,1H3;9-10,12-13H,3-8,11H2,1-2H3;10-14,17H,4-9H2,1-3H3;8-13H,2-7H2,1H3;6*3H,1-2H3,(H,4,5)/p-6
InChIKeyDAJBQAPTXGHSGU-UHFFFAOYSA-H
XLogP41.59
TPSA455.29 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds73
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002952.39
LogP ≤ 541.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine (CID 158716076) is 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine is CC(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccco2)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(C(F)(F)F)cn1.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-].CCCCCCCc1ccc(-c2ccno2)cc1.CCCCCCCc1ccc(N2CCCCC2=O)cc1.CCCCCCCc1ccc(OC2CCCCC2)cc1.CCCCCCCc1ccc(OCC2CC2)cc1.CCCCCCCc1ccc(S(=O)(=O)NC(C)C)cc1.CCCCCCCc1cccc(OC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine?
The InChIKey is DAJBQAPTXGHSGU-UHFFFAOYSA-H. The full InChI is InChI=1S/C20H28O3S.2C19H30O.C18H27NO.C17H26O.C16H24F3NO2S.C16H27NO2S.C16H21NO.6C3H8O2S/c1-17(2)24(21,22)16-7-5-3-4-6-9-18-11-13-19(14-12-18)20-10-8-15-23-20;1-2-3-4-5-7-11-17-12-10-15-19(16-17)20-18-13-8-6-9-14-18;1-2-3-4-5-7-10-17-13-15-19(16-14-17)20-18-11-8-6-9-12-18;1-2-3-4-5-6-9-16-11-13-17(14-12-16)19-15-8-7-10-18(19)20;1-2-3-4-5-6-7-15-10-12-17(13-11-15)18-14-16-8-9-16;1-13(2)23(21,22)11-7-5-3-4-6-8-15-10-9-14(12-20-15)16(17,18)19;1-4-5-6-7-8-9-15-10-12-16(13-11-15)20(18,19)17-14(2)3;1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-13-17-18-16;6*1-3(2)6(4)5/h8,10-15,17H,3-7,9,16H2,1-2H3;10,12,15-16,18H,2-9,11,13-14H2,1H3;13-16,18H,2-12H2,1H3;11-14H,2-10,15H2,1H3;10-13,16H,2-9,14H2,1H3;9-10,12-13H,3-8,11H2,1-2H3;10-14,17H,4-9H2,1-3H3;8-13H,2-7H2,1H3;6*3H,1-2H3,(H,4,5)/p-6.
What are the key properties of 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine?
1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine has a molecular weight of 2952.39 g/mol, XLogP of 41.59, 73 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxy-3-heptylbenzene;1-cyclohexyloxy-4-heptylbenzene;1-(cyclopropylmethoxy)-4-heptylbenzene;5-(4-heptylphenyl)-1,2-oxazole;1-(4-heptylphenyl)piperidin-2-one;4-heptyl-N-propan-2-ylbenzenesulfonamide;hexakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 158716076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).