4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane

C139H225F4N5O20S11-6 — CID 159195525

About 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane

4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane (PubChem CID 159195525) has the molecular formula C139H225F4N5O20S11-6 and a molecular weight of 2715.07 g/mol. Its IUPAC name is 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane.

Molecular Properties

• Compound Name: 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane
• PubChem CID: 159195525
• Molecular Formula: C139H225F4N5O20S11-6
• Molecular Weight: 2715.07 g/mol
• Exact Mass: 2712.36
• IUPAC Name: 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane
• SMILES: CC(C)S(=O)(=O)CC1CCCCC1.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-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCCCc1ccc(S(N)(=O)=O)cc1.CCc1cc(OC)c(OC)c(OC)c1.CCc1ccc(C(F)(F)F)cc1C.CCc1ccc2ncsc2c1.CCc1ccc2ocnc2c1.CCc1ccc2sccc2c1.CCc1nnc(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C11H16O3.C10H11F3.C10H9FN2S.C10H15NO2S.C10H20O2S.C10H10S.C9H9NO.C9H9NS.6C7H14.6C3H8O2S/c1-5-8-6-9(12-2)11(14-4)10(7-8)13-3;1-3-8-4-5-9(6-7(8)2)10(11,12)13;1-2-9-12-13-10(14-9)7-3-5-8(11)6-4-7;1-2-3-4-9-5-7-10(8-6-9)14(11,12)13;1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-2-8-3-4-10-9(7-8)5-6-11-10;1-2-7-3-4-9-8(5-7)10-6-11-9;1-2-7-3-4-8-9(5-7)11-6-10-8;6*1-7-5-3-2-4-6-7;6*1-3(2)6(4)5/h6-7H,5H2,1-4H3;4-6H,3H2,1-2H3;3-6H,2H2,1H3;5-8H,2-4H2,1H3,(H2,11,12,13);9-10H,3-8H2,1-2H3;3-7H,2H2,1H3;2*3-6H,2H2,1H3;6*7H,2-6H2,1H3;6*3H,1-2H3,(H,4,5)/p-6
• InChIKey: SCBCSVPFPLKXAT-UHFFFAOYSA-H
• XLogP: 38.70
• TPSA: 427.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2715.07
LogP ≤ 5	38.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane?

The IUPAC name of 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane (CID 159195525) is 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane.

What is the SMILES notation for 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane?

The canonical SMILES for 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane is CC(C)S(=O)(=O)CC1CCCCC1.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-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCCCc1ccc(S(N)(=O)=O)cc1.CCc1cc(OC)c(OC)c(OC)c1.CCc1ccc(C(F)(F)F)cc1C.CCc1ccc2ncsc2c1.CCc1ccc2ocnc2c1.CCc1ccc2sccc2c1.CCc1nnc(-c2ccc(F)cc2)s1.

What is the InChIKey of 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane?

The InChIKey is SCBCSVPFPLKXAT-UHFFFAOYSA-H. The full InChI is InChI=1S/C11H16O3.C10H11F3.C10H9FN2S.C10H15NO2S.C10H20O2S.C10H10S.C9H9NO.C9H9NS.6C7H14.6C3H8O2S/c1-5-8-6-9(12-2)11(14-4)10(7-8)13-3;1-3-8-4-5-9(6-7(8)2)10(11,12)13;1-2-9-12-13-10(14-9)7-3-5-8(11)6-4-7;1-2-3-4-9-5-7-10(8-6-9)14(11,12)13;1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-2-8-3-4-10-9(7-8)5-6-11-10;1-2-7-3-4-9-8(5-7)10-6-11-9;1-2-7-3-4-8-9(5-7)11-6-10-8;6*1-7-5-3-2-4-6-7;6*1-3(2)6(4)5/h6-7H,5H2,1-4H3;4-6H,3H2,1-2H3;3-6H,2H2,1H3;5-8H,2-4H2,1H3,(H2,11,12,13);9-10H,3-8H2,1-2H3;3-7H,2H2,1H3;2*3-6H,2H2,1H3;6*7H,2-6H2,1H3;6*3H,1-2H3,(H,4,5)/p-6.

What are the key properties of 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane?

4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane has a molecular weight of 2715.07 g/mol, XLogP of 38.70, 23 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butylbenzenesulfonamide;6-ethyl-1,3-benzothiazole;5-ethyl-1-benzothiophene;5-ethyl-1,3-benzoxazole;2-ethyl-5-(4-fluorophenyl)-1,3,4-thiadiazole;1-ethyl-2-methyl-4-(trifluoromethyl)benzene;5-ethyl-1,2,3-trimethoxybenzene;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane is sourced from PubChem (CID 159195525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).