1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate)

C144H229F11NO17S8-7 — CID 161119813

IUPAC1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate)
SMILESCC(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-].CC(C)S(=O)[O-].CCCCCCCc1c(F)cccc1F.CCCCCCCc1cc(F)cc(F)c1.CCCCCCCc1ccc(C(=O)CC(C)C)cc1.CCCCCCCc1ccc(C(F)(F)F)cc1C.CCCCCCCc1ccc(F)c(F)c1.CCCCCCCc1ccc(F)cc1F.CCCCCCCc1ccc2c(c1C)CCC2.Cc1cc(N2CC=CC2)ccc1CCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C21H33NO2S.C18H28O.C17H26.C15H21F3.4C13H18F2.7C3H8O2S/c1-18(2)25(23,24)16-10-6-4-5-7-11-20-12-13-21(17-19(20)3)22-14-8-9-15-22;1-4-5-6-7-8-9-16-10-12-17(13-11-16)18(19)14-15(2)3;1-3-4-5-6-7-9-15-12-13-16-10-8-11-17(16)14(15)2;1-3-4-5-6-7-8-13-9-10-14(11-12(13)2)15(16,17)18;1-2-3-4-5-6-8-11-12(14)9-7-10-13(11)15;1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11;1-2-3-4-5-6-7-11-8-9-12(14)10-13(11)15;1-2-3-4-5-6-7-11-8-9-12(14)13(15)10-11;7*1-3(2)6(4)5/h8-9,12-13,17-18H,4-7,10-11,14-16H2,1-3H3;10-13,15H,4-9,14H2,1-3H3;12-13H,3-11H2,1-2H3;9-11H,3-8H2,1-2H3;7,9-10H,2-6,8H2,1H3;3*8-10H,2-7H2,1H3;7*3H,1-2H3,(H,4,5)/p-7
InChIKeySLMFHEMJLHUCIU-UHFFFAOYSA-G
MW2711.92 g/mol
LogP40.47
Rot. Bonds62

About 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate)

1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate) (PubChem CID 161119813) has the molecular formula C144H229F11NO17S8-7 and a molecular weight of 2711.92 g/mol. Its IUPAC name is 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate).

Molecular Properties

Compound Name1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate)
PubChem CID161119813
Molecular FormulaC144H229F11NO17S8-7
Molecular Weight2711.92 g/mol
Exact Mass2709.47
IUPAC Name1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate)
SMILESCC(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-].CC(C)S(=O)[O-].CCCCCCCc1c(F)cccc1F.CCCCCCCc1cc(F)cc(F)c1.CCCCCCCc1ccc(C(=O)CC(C)C)cc1.CCCCCCCc1ccc(C(F)(F)F)cc1C.CCCCCCCc1ccc(F)c(F)c1.CCCCCCCc1ccc(F)cc1F.CCCCCCCc1ccc2c(c1C)CCC2.Cc1cc(N2CC=CC2)ccc1CCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C21H33NO2S.C18H28O.C17H26.C15H21F3.4C13H18F2.7C3H8O2S/c1-18(2)25(23,24)16-10-6-4-5-7-11-20-12-13-21(17-19(20)3)22-14-8-9-15-22;1-4-5-6-7-8-9-16-10-12-17(13-11-16)18(19)14-15(2)3;1-3-4-5-6-7-9-15-12-13-16-10-8-11-17(16)14(15)2;1-3-4-5-6-7-8-13-9-10-14(11-12(13)2)15(16,17)18;1-2-3-4-5-6-8-11-12(14)9-7-10-13(11)15;1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11;1-2-3-4-5-6-7-11-8-9-12(14)10-13(11)15;1-2-3-4-5-6-7-11-8-9-12(14)13(15)10-11;7*1-3(2)6(4)5/h8-9,12-13,17-18H,4-7,10-11,14-16H2,1-3H3;10-13,15H,4-9,14H2,1-3H3;12-13H,3-11H2,1-2H3;9-11H,3-8H2,1-2H3;7,9-10H,2-6,8H2,1H3;3*8-10H,2-7H2,1H3;7*3H,1-2H3,(H,4,5)/p-7
InChIKeySLMFHEMJLHUCIU-UHFFFAOYSA-G
XLogP40.47
TPSA335.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds62
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002711.92
LogP ≤ 540.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate)?
The IUPAC name of 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate) (CID 161119813) is 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate).
What is the SMILES notation for 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate)?
The canonical SMILES for 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate) is 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-].CC(C)S(=O)[O-].CCCCCCCc1c(F)cccc1F.CCCCCCCc1cc(F)cc(F)c1.CCCCCCCc1ccc(C(=O)CC(C)C)cc1.CCCCCCCc1ccc(C(F)(F)F)cc1C.CCCCCCCc1ccc(F)c(F)c1.CCCCCCCc1ccc(F)cc1F.CCCCCCCc1ccc2c(c1C)CCC2.Cc1cc(N2CC=CC2)ccc1CCCCCCCS(=O)(=O)C(C)C.
What is the InChIKey of 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate)?
The InChIKey is SLMFHEMJLHUCIU-UHFFFAOYSA-G. The full InChI is InChI=1S/C21H33NO2S.C18H28O.C17H26.C15H21F3.4C13H18F2.7C3H8O2S/c1-18(2)25(23,24)16-10-6-4-5-7-11-20-12-13-21(17-19(20)3)22-14-8-9-15-22;1-4-5-6-7-8-9-16-10-12-17(13-11-16)18(19)14-15(2)3;1-3-4-5-6-7-9-15-12-13-16-10-8-11-17(16)14(15)2;1-3-4-5-6-7-8-13-9-10-14(11-12(13)2)15(16,17)18;1-2-3-4-5-6-8-11-12(14)9-7-10-13(11)15;1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11;1-2-3-4-5-6-7-11-8-9-12(14)10-13(11)15;1-2-3-4-5-6-7-11-8-9-12(14)13(15)10-11;7*1-3(2)6(4)5/h8-9,12-13,17-18H,4-7,10-11,14-16H2,1-3H3;10-13,15H,4-9,14H2,1-3H3;12-13H,3-11H2,1-2H3;9-11H,3-8H2,1-2H3;7,9-10H,2-6,8H2,1H3;3*8-10H,2-7H2,1H3;7*3H,1-2H3,(H,4,5)/p-7.
What are the key properties of 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate)?
1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate) has a molecular weight of 2711.92 g/mol, XLogP of 40.47, 62 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-heptylbenzene;1,3-difluoro-2-heptylbenzene;1,3-difluoro-5-heptylbenzene;2,4-difluoro-1-heptylbenzene;5-heptyl-4-methyl-2,3-dihydro-1H-indene;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;1-(4-heptylphenyl)-3-methylbutan-1-one;1-[3-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;heptakis(propane-2-sulfinate) is sourced from PubChem (CID 161119813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).