1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide)

C147H170BrClF3N3O47S13 — CID 165081573

About 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide)

1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide) (PubChem CID 165081573) has the molecular formula C147H170BrClF3N3O47S13 and a molecular weight of 3320.17 g/mol. Its IUPAC name is 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide).

Molecular Properties

• Compound Name: 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide)
• PubChem CID: 165081573
• Molecular Formula: C147H170BrClF3N3O47S13
• Molecular Weight: 3320.17 g/mol
• Exact Mass: 3315.62
• IUPAC Name: 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide)
• SMILES: C/C=C/c1ccccc1.CCC(C#N)(c1ccccc1)c1ccccc1.CCCCCc1ccccc1.CCCc1ccc(Br)cc1.CCCc1ccc(OC)c(OC)c1.CCCc1ccc([N+](=O)[O-])cc1O.CCCc1cccc(C(F)(F)F)c1.CCCc1cccc([N+](=O)[O-])c1.Cc1ccc(C(C)(C)C)cc1.O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1Cl.O=S(=O)(O)CC1c2ccccc2-c2ccccc21.O=S(=O)(O)CCCCc1ccccc1.O=S(=O)(O)CCCc1ccccc1O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C19H15ClO3S.C16H15N.C14H12O3S.C11H16O2.2C11H16.C10H11F3.C10H14O3S.C9H11Br.C9H11NO3.C9H11NO2.C9H12O4S.C9H10.9O3S/c20-18-14-8-7-13-17(18)19(24(21,22)23,15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-2-16(13-17,14-9-5-3-6-10-14)15-11-7-4-8-12-15;15-18(16,17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-4-5-9-6-7-10(12-2)11(8-9)13-3;1-9-5-7-10(8-6-9)11(2,3)4;1-2-3-5-8-11-9-6-4-7-10-11;1-2-4-8-5-3-6-9(7-8)10(11,12)13;11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;1-2-3-8-4-6-9(10)7-5-8;1-2-3-7-4-5-8(10(12)13)6-9(7)11;1-2-4-8-5-3-6-9(7-8)10(11)12;10-9-6-2-1-4-8(9)5-3-7-14(11,12)13;1-2-6-9-7-4-3-5-8-9;9*1-4(2)3/h1-14H,(H,21,22,23);3-12H,2H2,1H3;1-8,14H,9H2,(H,15,16,17);6-8H,4-5H2,1-3H3;5-8H,1-4H3;4,6-7,9-10H,2-3,5,8H2,1H3;3,5-7H,2,4H2,1H3;1-3,6-7H,4-5,8-9H2,(H,11,12,13);4-7H,2-3H2,1H3;4-6,11H,2-3H2,1H3;3,5-7H,2,4H2,1H3;1-2,4,6,10H,3,5,7H2,(H,11,12,13);2-8H,1H3;;;;;;;;;/b;;;;;;;;;;;;6-2+
• InChIKey: VFEZTIFBTYMDNP-LCYUHARZSA-N
• XLogP: 29.13
• TPSA: 847.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 37
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3320.17
LogP ≤ 5	29.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide)?

The IUPAC name of 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide) (CID 165081573) is 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide).

What is the SMILES notation for 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide)?

The canonical SMILES for 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide) is C/C=C/c1ccccc1.CCC(C#N)(c1ccccc1)c1ccccc1.CCCCCc1ccccc1.CCCc1ccc(Br)cc1.CCCc1ccc(OC)c(OC)c1.CCCc1ccc([N+](=O)[O-])cc1O.CCCc1cccc(C(F)(F)F)c1.CCCc1cccc([N+](=O)[O-])c1.Cc1ccc(C(C)(C)C)cc1.O=S(=O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1Cl.O=S(=O)(O)CC1c2ccccc2-c2ccccc21.O=S(=O)(O)CCCCc1ccccc1.O=S(=O)(O)CCCc1ccccc1O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide)?

The InChIKey is VFEZTIFBTYMDNP-LCYUHARZSA-N. The full InChI is InChI=1S/C19H15ClO3S.C16H15N.C14H12O3S.C11H16O2.2C11H16.C10H11F3.C10H14O3S.C9H11Br.C9H11NO3.C9H11NO2.C9H12O4S.C9H10.9O3S/c20-18-14-8-7-13-17(18)19(24(21,22)23,15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-2-16(13-17,14-9-5-3-6-10-14)15-11-7-4-8-12-15;15-18(16,17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-4-5-9-6-7-10(12-2)11(8-9)13-3;1-9-5-7-10(8-6-9)11(2,3)4;1-2-3-5-8-11-9-6-4-7-10-11;1-2-4-8-5-3-6-9(7-8)10(11,12)13;11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;1-2-3-8-4-6-9(10)7-5-8;1-2-3-7-4-5-8(10(12)13)6-9(7)11;1-2-4-8-5-3-6-9(7-8)10(11)12;10-9-6-2-1-4-8(9)5-3-7-14(11,12)13;1-2-6-9-7-4-3-5-8-9;9*1-4(2)3/h1-14H,(H,21,22,23);3-12H,2H2,1H3;1-8,14H,9H2,(H,15,16,17);6-8H,4-5H2,1-3H3;5-8H,1-4H3;4,6-7,9-10H,2-3,5,8H2,1H3;3,5-7H,2,4H2,1H3;1-3,6-7H,4-5,8-9H2,(H,11,12,13);4-7H,2-3H2,1H3;4-6,11H,2-3H2,1H3;3,5-7H,2,4H2,1H3;1-2,4,6,10H,3,5,7H2,(H,11,12,13);2-8H,1H3;;;;;;;;;/b;;;;;;;;;;;;6-2+;;;;;;;;;.

What are the key properties of 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide)?

1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide) has a molecular weight of 3320.17 g/mol, XLogP of 29.13, 37 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-propylbenzene;1-tert-butyl-4-methylbenzene;(2-chlorophenyl)-diphenylmethanesulfonic acid;1,2-dimethoxy-4-propylbenzene;2,2-diphenylbutanenitrile;9H-fluoren-9-ylmethanesulfonic acid;3-(2-hydroxyphenyl)propane-1-sulfonic acid;1-nitro-3-propylbenzene;5-nitro-2-propylphenol;pentylbenzene;4-phenylbutane-1-sulfonic acid;[(E)-prop-1-enyl]benzene;1-propyl-3-(trifluoromethyl)benzene;nonakis(sulfur trioxide) is sourced from PubChem (CID 165081573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).