tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride

C58H73BrCl2K4O21S — CID 160607272

About tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride

tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride (PubChem CID 160607272) has the molecular formula C58H73BrCl2K4O21S and a molecular weight of 1445.47 g/mol. Its IUPAC name is tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride.

Molecular Properties

• Compound Name: tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride
• PubChem CID: 160607272
• Molecular Formula: C58H73BrCl2K4O21S
• Molecular Weight: 1445.47 g/mol
• Exact Mass: 1442.15
• IUPAC Name: tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride
• SMILES: C.CCCCCBr.CCCCCOc1ccc(C(=O)O)cc1.CCCCCOc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1.COC(=O)c1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.O=CO[O-].O=CO[O-].O=S(Cl)Cl.[H-].[H-].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C21H22O5.C12H16O3.C9H8O3.C8H8O3.C5H11Br.2CH2O3.CH4.Cl2OS.4K.2H/c1-2-3-4-15-25-18-12-8-17(9-13-18)21(24)26-19-10-5-16(6-11-19)7-14-20(22)23;1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14;10-8-4-1-7(2-5-8)3-6-9(11)12;1-11-8(10)6-2-4-7(9)5-3-6;1-2-3-4-5-6;2*2-1-4-3;;1-4(2)3;;;;;;/h5-14H,2-4,15H2,1H3,(H,22,23);5-8H,2-4,9H2,1H3,(H,13,14);1-6,10H,(H,11,12);2-5,9H,1H3;2-5H2,1H3;2*1,3H;1H4;;;;;;;/q;;;;;;;;;4*+1;2*-1/p-2
• InChIKey: WIIDEMHBKVOCRC-UHFFFAOYSA-L
• XLogP: -0.44
• TPSA: 339.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1445.47
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride?

The IUPAC name of tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride (CID 160607272) is tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride.

What is the SMILES notation for tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride?

The canonical SMILES for tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride is C.CCCCCBr.CCCCCOc1ccc(C(=O)O)cc1.CCCCCOc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1.COC(=O)c1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.O=CO[O-].O=CO[O-].O=S(Cl)Cl.[H-].[H-].[K+].[K+].[K+].[K+].

What is the InChIKey of tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride?

The InChIKey is WIIDEMHBKVOCRC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H22O5.C12H16O3.C9H8O3.C8H8O3.C5H11Br.2CH2O3.CH4.Cl2OS.4K.2H/c1-2-3-4-15-25-18-12-8-17(9-13-18)21(24)26-19-10-5-16(6-11-19)7-14-20(22)23;1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14;10-8-4-1-7(2-5-8)3-6-9(11)12;1-11-8(10)6-2-4-7(9)5-3-6;1-2-3-4-5-6;2*2-1-4-3;;1-4(2)3;;;;;;/h5-14H,2-4,15H2,1H3,(H,22,23);5-8H,2-4,9H2,1H3,(H,13,14);1-6,10H,(H,11,12);2-5,9H,1H3;2-5H2,1H3;2*1,3H;1H4;;;;;;;/q;;;;;;;;;4*+1;2*-1/p-2.

What are the key properties of tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride?

tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride has a molecular weight of 1445.47 g/mol, XLogP of -0.44, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride is sourced from PubChem (CID 160607272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).