4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

C43H58N2O18S2 — CID 158548706

About 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 158548706) has the molecular formula C43H58N2O18S2 and a molecular weight of 955.07 g/mol. Its IUPAC name is 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 158548706
• Molecular Formula: C43H58N2O18S2
• Molecular Weight: 955.07 g/mol
• Exact Mass: 954.31
• IUPAC Name: 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: CCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(O)cc1
• InChI: InChI=1S/C21H27NO9S.C16H26O6S.C6H5NO3/c1-18-2-8-21(9-3-18)32(25,26)31-17-15-29-13-11-27-10-12-28-14-16-30-20-6-4-19(5-7-20)22(23)24;1-3-8-19-9-10-20-11-12-21-13-14-22-23(17,18)16-6-4-15(2)5-7-16;8-6-3-1-5(2-4-6)7(9)10/h2-9H,10-17H2,1H3;4-7H,3,8-14H2,1-2H3;1-4,8H
• InChIKey: HPLHFTPPJXIRJF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 257.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.07
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CID 158548706) is 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is CCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(O)cc1.

What is the InChIKey of 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is HPLHFTPPJXIRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO9S.C16H26O6S.C6H5NO3/c1-18-2-8-21(9-3-18)32(25,26)31-17-15-29-13-11-27-10-12-28-14-16-30-20-6-4-19(5-7-20)22(23)24;1-3-8-19-9-10-20-11-12-21-13-14-22-23(17,18)16-6-4-15(2)5-7-16;8-6-3-1-5(2-4-6)7(9)10/h2-9H,10-17H2,1H3;4-7H,3,8-14H2,1-2H3;1-4,8H.

What are the key properties of 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?

4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 955.07 g/mol, XLogP of 6.20, 30 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158548706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).