2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide

C161H264F4N10O24S13-8 — CID 157312162

About 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide

2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide (PubChem CID 157312162) has the molecular formula C161H264F4N10O24S13-8 and a molecular weight of 3216.79 g/mol. Its IUPAC name is 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide
• PubChem CID: 157312162
• Molecular Formula: C161H264F4N10O24S13-8
• Molecular Weight: 3216.79 g/mol
• Exact Mass: 3213.61
• IUPAC Name: 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide
• SMILES: CC(C)(C)S(=O)(=O)CCCCCCCc1ncccn1.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)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CCCCCCCc1cc(OC)c(OC)c(OC)c1.CCCCCCCc1ccc(C(F)(F)F)cc1C.CCCCCCCc1ccc2ocnc2c1.CCCCCCCc1ccc2sccc2c1.CCCCCCCc1ccc2scnc2c1.CCCCCCCc1ncncn1.CCCCCCCc1nnc(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C16H26O3.C15H21F3.C15H19FN2S.C15H26N2O2S.C15H25NO2S.C15H20S.C14H19NO.C14H19NS.C10H17N3.8C4H10O2S/c1-5-6-7-8-9-10-13-11-14(17-2)16(19-4)15(12-13)18-3;1-3-4-5-6-7-8-13-9-10-14(11-12(13)2)15(16,17)18;1-2-3-4-5-6-7-14-17-18-15(19-14)12-8-10-13(16)11-9-12;1-15(2,3)20(18,19)13-8-6-4-5-7-10-14-16-11-9-12-17-14;1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;2*1-2-3-4-5-6-7-12-8-9-14-13(10-12)15-11-16-14;1-2-3-4-5-6-7-10-12-8-11-9-13-10;8*1-4(2,3)7(5)6/h11-12H,5-10H2,1-4H3;9-11H,3-8H2,1-2H3;8-11H,2-7H2,1H3;9,11-12H,4-8,10,13H2,1-3H3;10-13H,2-9H2,1H3,(H2,16,17,18);8-12H,2-7H2,1H3;2*8-11H,2-7H2,1H3;8-9H,2-7H2,1H3;8*1-3H3,(H,5,6)/p-8
• InChIKey: RLGLRPMHQIIFBH-UHFFFAOYSA-F
• XLogP: 43.68
• TPSA: 572.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 63
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3216.79
LogP ≤ 5	43.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide?

The IUPAC name of 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide (CID 157312162) is 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide.

What is the SMILES notation for 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide?

The canonical SMILES for 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide is CC(C)(C)S(=O)(=O)CCCCCCCc1ncccn1.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)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCCCCCCCCc1ccc(S(N)(=O)=O)cc1.CCCCCCCc1cc(OC)c(OC)c(OC)c1.CCCCCCCc1ccc(C(F)(F)F)cc1C.CCCCCCCc1ccc2ocnc2c1.CCCCCCCc1ccc2sccc2c1.CCCCCCCc1ccc2scnc2c1.CCCCCCCc1ncncn1.CCCCCCCc1nnc(-c2ccc(F)cc2)s1.

What is the InChIKey of 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide?

The InChIKey is RLGLRPMHQIIFBH-UHFFFAOYSA-F. The full InChI is InChI=1S/C16H26O3.C15H21F3.C15H19FN2S.C15H26N2O2S.C15H25NO2S.C15H20S.C14H19NO.C14H19NS.C10H17N3.8C4H10O2S/c1-5-6-7-8-9-10-13-11-14(17-2)16(19-4)15(12-13)18-3;1-3-4-5-6-7-8-13-9-10-14(11-12(13)2)15(16,17)18;1-2-3-4-5-6-7-14-17-18-15(19-14)12-8-10-13(16)11-9-12;1-15(2,3)20(18,19)13-8-6-4-5-7-10-14-16-11-9-12-17-14;1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18;1-2-3-4-5-6-7-13-8-9-15-14(12-13)10-11-16-15;2*1-2-3-4-5-6-7-12-8-9-14-13(10-12)15-11-16-14;1-2-3-4-5-6-7-10-12-8-11-9-13-10;8*1-4(2,3)7(5)6/h11-12H,5-10H2,1-4H3;9-11H,3-8H2,1-2H3;8-11H,2-7H2,1H3;9,11-12H,4-8,10,13H2,1-3H3;10-13H,2-9H2,1H3,(H2,16,17,18);8-12H,2-7H2,1H3;2*8-11H,2-7H2,1H3;8-9H,2-7H2,1H3;8*1-3H3,(H,5,6)/p-8.

What are the key properties of 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide?

2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide has a molecular weight of 3216.79 g/mol, XLogP of 43.68, 63 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-tert-butylsulfonylheptyl)pyrimidine;2-(4-fluorophenyl)-5-heptyl-1,3,4-thiadiazole;5-heptyl-1,3-benzothiazole;5-heptyl-1-benzothiophene;5-heptyl-1,3-benzoxazole;1-heptyl-2-methyl-4-(trifluoromethyl)benzene;2-heptyl-1,3,5-triazine;5-heptyl-1,2,3-trimethoxybenzene;octakis(2-methylpropane-2-sulfinate);4-nonylbenzenesulfonamide is sourced from PubChem (CID 157312162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).