2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid

C20H21Cl2NO7S2 — CID 54300942

About 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid

2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid (PubChem CID 54300942) has the molecular formula C20H21Cl2NO7S2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid
• PubChem CID: 54300942
• Molecular Formula: C20H21Cl2NO7S2
• Molecular Weight: 522.43 g/mol
• Exact Mass: 521.01
• IUPAC Name: 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid
• SMILES: COc1cc2c(c(Cl)c1Cl)C(COCCc1cc([N+](=O)[O-])ccc1S(=O)(=O)O)SCCC2
• InChI: InChI=1S/C20H21Cl2NO7S2/c1-29-15-10-13-3-2-8-31-16(18(13)20(22)19(15)21)11-30-7-6-12-9-14(23(24)25)4-5-17(12)32(26,27)28/h4-5,9-10,16H,2-3,6-8,11H2,1H3,(H,26,27,28)
• InChIKey: SECOONKSQJJGRS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 115.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid?

The IUPAC name of 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid (CID 54300942) is 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid.

What is the SMILES notation for 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid?

The canonical SMILES for 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid is COc1cc2c(c(Cl)c1Cl)C(COCCc1cc([N+](=O)[O-])ccc1S(=O)(=O)O)SCCC2.

What is the InChIKey of 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid?

The InChIKey is SECOONKSQJJGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO7S2/c1-29-15-10-13-3-2-8-31-16(18(13)20(22)19(15)21)11-30-7-6-12-9-14(23(24)25)4-5-17(12)32(26,27)28/h4-5,9-10,16H,2-3,6-8,11H2,1H3,(H,26,27,28).

What are the key properties of 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid?

2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid has a molecular weight of 522.43 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid is sourced from PubChem (CID 54300942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).