4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid

C23H29NO11S — CID 54373179

About 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid

4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid (PubChem CID 54373179) has the molecular formula C23H29NO11S and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid
• PubChem CID: 54373179
• Molecular Formula: C23H29NO11S
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.15
• IUPAC Name: 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid
• SMILES: COc1cc(OC)c2c(c1)C(OC)C(OC)COC2COCCc1cc([N+](=O)[O-])ccc1S(=O)(=O)O
• InChI: InChI=1S/C23H29NO11S/c1-30-16-10-17-22(18(11-16)31-2)19(35-13-20(32-3)23(17)33-4)12-34-8-7-14-9-15(24(25)26)5-6-21(14)36(27,28)29/h5-6,9-11,19-20,23H,7-8,12-13H2,1-4H3,(H,27,28,29)
• InChIKey: UUQTUKJYVJSKLN-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 152.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid?

The IUPAC name of 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid (CID 54373179) is 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid.

What is the SMILES notation for 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid?

The canonical SMILES for 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid is COc1cc(OC)c2c(c1)C(OC)C(OC)COC2COCCc1cc([N+](=O)[O-])ccc1S(=O)(=O)O.

What is the InChIKey of 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid?

The InChIKey is UUQTUKJYVJSKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO11S/c1-30-16-10-17-22(18(11-16)31-2)19(35-13-20(32-3)23(17)33-4)12-34-8-7-14-9-15(24(25)26)5-6-21(14)36(27,28)29/h5-6,9-11,19-20,23H,7-8,12-13H2,1-4H3,(H,27,28,29).

What are the key properties of 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid?

4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid has a molecular weight of 527.55 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-2-[2-[(4,5,7,9-tetramethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]benzenesulfonic acid is sourced from PubChem (CID 54373179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).