disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)

C62H42Cl2N2Na2O10S2 — CID 139642614

About disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)

disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate) (PubChem CID 139642614) has the molecular formula C62H42Cl2N2Na2O10S2 and a molecular weight of 1156.04 g/mol. Its IUPAC name is disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate).

Molecular Properties

• Compound Name: disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)
• PubChem CID: 139642614
• Molecular Formula: C62H42Cl2N2Na2O10S2
• Molecular Weight: 1156.04 g/mol
• Exact Mass: 1154.15
• IUPAC Name: disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)
• SMILES: O=C([O-])c1cccc(C(Sc2cccc(C(=O)O)c2)c2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)c1.O=C([O-])c1cccc(C(Sc2cccc(C(=O)O)c2)c2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)c1.[Na+].[Na+]
• InChI: InChI=1S/2C31H22ClNO5S.2Na/c2*32-24-12-10-19-11-13-25(33-28(19)17-24)18-38-26-8-2-5-21(15-26)29(20-4-1-6-22(14-20)30(34)35)39-27-9-3-7-23(16-27)31(36)37;;/h2*1-17,29H,18H2,(H,34,35)(H,36,37);;/q;;2*+1/p-2
• InChIKey: IRWBTAFEWDCFFP-UHFFFAOYSA-L
• XLogP: 6.83
• TPSA: 199.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.04
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)?

The IUPAC name of disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate) (CID 139642614) is disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate).

What is the SMILES notation for disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)?

The canonical SMILES for disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate) is O=C([O-])c1cccc(C(Sc2cccc(C(=O)O)c2)c2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)c1.O=C([O-])c1cccc(C(Sc2cccc(C(=O)O)c2)c2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)c1.[Na+].[Na+].

What is the InChIKey of disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)?

The InChIKey is IRWBTAFEWDCFFP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H22ClNO5S.2Na/c2*32-24-12-10-19-11-13-25(33-28(19)17-24)18-38-26-8-2-5-21(15-26)29(20-4-1-6-22(14-20)30(34)35)39-27-9-3-7-23(16-27)31(36)37;;/h2*1-17,29H,18H2,(H,34,35)(H,36,37);;/q;;2*+1/p-2.

What are the key properties of disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)?

disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate) has a molecular weight of 1156.04 g/mol, XLogP of 6.83, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate) is sourced from PubChem (CID 139642614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).