2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate

C30H28Cl2NO5S- — CID 71192481

About 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate

2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate (PubChem CID 71192481) has the molecular formula C30H28Cl2NO5S- and a molecular weight of 585.53 g/mol. Its IUPAC name is 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate.

Molecular Properties

• Compound Name: 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate
• PubChem CID: 71192481
• Molecular Formula: C30H28Cl2NO5S-
• Molecular Weight: 585.53 g/mol
• Exact Mass: 584.11
• IUPAC Name: 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate
• SMILES: COc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S(=O)[O-])c(Cl)c3Cl)ccc2c1
• InChI: InChI=1S/C30H29Cl2NO5S/c1-36-23-10-12-24-20(19-23)5-11-26(25-13-14-27(39(34)35)29(32)28(25)31)30(24)38-22-8-6-21(7-9-22)37-18-17-33-15-3-2-4-16-33/h5-14,19H,2-4,15-18H2,1H3,(H,34,35)/p-1
• InChIKey: ZFISVZRIGHSOKG-UHFFFAOYSA-M
• XLogP: 7.72
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate?

The IUPAC name of 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate (CID 71192481) is 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate.

What is the SMILES notation for 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate?

The canonical SMILES for 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate is COc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S(=O)[O-])c(Cl)c3Cl)ccc2c1.

What is the InChIKey of 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate?

The InChIKey is ZFISVZRIGHSOKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H29Cl2NO5S/c1-36-23-10-12-24-20(19-23)5-11-26(25-13-14-27(39(34)35)29(32)28(25)31)30(24)38-22-8-6-21(7-9-22)37-18-17-33-15-3-2-4-16-33/h5-14,19H,2-4,15-18H2,1H3,(H,34,35)/p-1.

What are the key properties of 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate?

2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate has a molecular weight of 585.53 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzenesulfinate is sourced from PubChem (CID 71192481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).