4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate

C163H264F3N4O20S8-7 — CID 158902453

IUPAC4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(C#N)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCCCC1.CCCCCCCc1ccc(C)cc1.CCCCCCCc1ccc(CC)cc1.CCCCCCCc1ccc(CCC)cc1.CCCCCCCc1cccc(N2CCOCC2)c1.CCCCCCCc1cccc(N2C[C@@H](C)O[C@@H](C)C2)c1.CCCCCCCc1ccccc1.CCc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C19H31NO.C18H27NO2S.C17H12F3NO2.C17H27NO.C16H26.C15H24.C14H22.C13H20.C7H14.6C4H10O2S.C3H8O2S/c1-4-5-6-7-8-10-18-11-9-12-19(13-18)20-14-16(2)21-17(3)15-20;1-18(2,3)22(20,21)14-8-6-4-5-7-9-16-10-12-17(15-19)13-11-16;1-2-10-3-8-13-14(9-10)16(23)21(15(13)22)12-6-4-11(5-7-12)17(18,19)20;1-2-3-4-5-6-8-16-9-7-10-17(15-16)18-11-13-19-14-12-18;1-3-5-6-7-8-10-16-13-11-15(9-4-2)12-14-16;1-3-5-6-7-8-9-15-12-10-14(4-2)11-13-15;1-3-4-5-6-7-8-14-11-9-13(2)10-12-14;1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-7-5-3-2-4-6-7;6*1-4(2,3)7(5)6;1-3(2)6(4)5/h9,11-13,16-17H,4-8,10,14-15H2,1-3H3;10-13H,4-9,14H2,1-3H3;3-9H,2H2,1H3;7,9-10,15H,2-6,8,11-14H2,1H3;11-14H,3-10H2,1-2H3;10-13H,3-9H2,1-2H3;9-12H,3-8H2,1-2H3;6,8-9,11-12H,2-5,7,10H2,1H3;7H,2-6H2,1H3;6*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-7/t16-,17+;;;;;;;;;;;;;;;
InChIKeyZMWFNKKPIXJFPN-IQLQGNKVSA-G
MW2913.44 g/mol
LogP42.65
Rot. Bonds52

About 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate

4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate (PubChem CID 158902453) has the molecular formula C163H264F3N4O20S8-7 and a molecular weight of 2913.44 g/mol. Its IUPAC name is 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate.

Molecular Properties

Compound Name4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate
PubChem CID158902453
Molecular FormulaC163H264F3N4O20S8-7
Molecular Weight2913.44 g/mol
Exact Mass2910.75
IUPAC Name4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(C#N)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCCCC1.CCCCCCCc1ccc(C)cc1.CCCCCCCc1ccc(CC)cc1.CCCCCCCc1ccc(CCC)cc1.CCCCCCCc1cccc(N2CCOCC2)c1.CCCCCCCc1cccc(N2C[C@@H](C)O[C@@H](C)C2)c1.CCCCCCCc1ccccc1.CCc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C19H31NO.C18H27NO2S.C17H12F3NO2.C17H27NO.C16H26.C15H24.C14H22.C13H20.C7H14.6C4H10O2S.C3H8O2S/c1-4-5-6-7-8-10-18-11-9-12-19(13-18)20-14-16(2)21-17(3)15-20;1-18(2,3)22(20,21)14-8-6-4-5-7-9-16-10-12-17(15-19)13-11-16;1-2-10-3-8-13-14(9-10)16(23)21(15(13)22)12-6-4-11(5-7-12)17(18,19)20;1-2-3-4-5-6-8-16-9-7-10-17(15-16)18-11-13-19-14-12-18;1-3-5-6-7-8-10-16-13-11-15(9-4-2)12-14-16;1-3-5-6-7-8-9-15-12-10-14(4-2)11-13-15;1-3-4-5-6-7-8-14-11-9-13(2)10-12-14;1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-7-5-3-2-4-6-7;6*1-4(2,3)7(5)6;1-3(2)6(4)5/h9,11-13,16-17H,4-8,10,14-15H2,1-3H3;10-13H,4-9,14H2,1-3H3;3-9H,2H2,1H3;7,9-10,15H,2-6,8,11-14H2,1H3;11-14H,3-10H2,1-2H3;10-13H,3-9H2,1-2H3;9-12H,3-8H2,1-2H3;6,8-9,11-12H,2-5,7,10H2,1H3;7H,2-6H2,1H3;6*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-7/t16-,17+;;;;;;;;;;;;;;;
InChIKeyZMWFNKKPIXJFPN-IQLQGNKVSA-G
XLogP42.65
TPSA401.16 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds52
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002913.44
LogP ≤ 542.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
The IUPAC name of 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate (CID 158902453) is 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate.
What is the SMILES notation for 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
The canonical SMILES for 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate is CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(C#N)cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCCCC1.CCCCCCCc1ccc(C)cc1.CCCCCCCc1ccc(CC)cc1.CCCCCCCc1ccc(CCC)cc1.CCCCCCCc1cccc(N2CCOCC2)c1.CCCCCCCc1cccc(N2C[C@@H](C)O[C@@H](C)C2)c1.CCCCCCCc1ccccc1.CCc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
The InChIKey is ZMWFNKKPIXJFPN-IQLQGNKVSA-G. The full InChI is InChI=1S/C19H31NO.C18H27NO2S.C17H12F3NO2.C17H27NO.C16H26.C15H24.C14H22.C13H20.C7H14.6C4H10O2S.C3H8O2S/c1-4-5-6-7-8-10-18-11-9-12-19(13-18)20-14-16(2)21-17(3)15-20;1-18(2,3)22(20,21)14-8-6-4-5-7-9-16-10-12-17(15-19)13-11-16;1-2-10-3-8-13-14(9-10)16(23)21(15(13)22)12-6-4-11(5-7-12)17(18,19)20;1-2-3-4-5-6-8-16-9-7-10-17(15-16)18-11-13-19-14-12-18;1-3-5-6-7-8-10-16-13-11-15(9-4-2)12-14-16;1-3-5-6-7-8-9-15-12-10-14(4-2)11-13-15;1-3-4-5-6-7-8-14-11-9-13(2)10-12-14;1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-7-5-3-2-4-6-7;6*1-4(2,3)7(5)6;1-3(2)6(4)5/h9,11-13,16-17H,4-8,10,14-15H2,1-3H3;10-13H,4-9,14H2,1-3H3;3-9H,2H2,1H3;7,9-10,15H,2-6,8,11-14H2,1H3;11-14H,3-10H2,1-2H3;10-13H,3-9H2,1-2H3;9-12H,3-8H2,1-2H3;6,8-9,11-12H,2-5,7,10H2,1H3;7H,2-6H2,1H3;6*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-7/t16-,17+;;;;;;;;;;;;;;;.
What are the key properties of 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate has a molecular weight of 2913.44 g/mol, XLogP of 42.65, 52 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-tert-butylsulfonylheptyl)benzonitrile;1-ethyl-4-heptylbenzene;5-ethyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;heptylbenzene;1-heptyl-4-methylbenzene;(2S,6R)-4-(3-heptylphenyl)-2,6-dimethylmorpholine;4-(3-heptylphenyl)morpholine;1-heptyl-4-propylbenzene;methylcyclohexane;hexakis(2-methylpropane-2-sulfinate);propane-2-sulfinate is sourced from PubChem (CID 158902453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).