sodium 8-chloro-3-iodoquinoline-5-sulfinate

C9H4ClINNaO2S — CID 165454854

IUPACsodium 8-chloro-3-iodoquinoline-5-sulfinate
SMILESO=S([O-])c1ccc(Cl)c2ncc(I)cc12.[Na+]
InChIInChI=1S/C9H5ClINO2S.Na/c10-7-1-2-8(15(13)14)6-3-5(11)4-12-9(6)7;/h1-4H,(H,13,14);/q;+1/p-1
InChIKeyIOBYZUQKARLEKC-UHFFFAOYSA-M
MW375.55 g/mol
LogP-0.27
Rot. Bonds1

About sodium 8-chloro-3-iodoquinoline-5-sulfinate

sodium 8-chloro-3-iodoquinoline-5-sulfinate (PubChem CID 165454854) has the molecular formula C9H4ClINNaO2S and a molecular weight of 375.55 g/mol. Its IUPAC name is sodium 8-chloro-3-iodoquinoline-5-sulfinate.

Molecular Properties

Compound Namesodium 8-chloro-3-iodoquinoline-5-sulfinate
PubChem CID165454854
Molecular FormulaC9H4ClINNaO2S
Molecular Weight375.55 g/mol
Exact Mass374.86
IUPAC Namesodium 8-chloro-3-iodoquinoline-5-sulfinate
SMILESO=S([O-])c1ccc(Cl)c2ncc(I)cc12.[Na+]
InChIInChI=1S/C9H5ClINO2S.Na/c10-7-1-2-8(15(13)14)6-3-5(11)4-12-9(6)7;/h1-4H,(H,13,14);/q;+1/p-1
InChIKeyIOBYZUQKARLEKC-UHFFFAOYSA-M
XLogP-0.27
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 8-chloro-3-iodoquinoline-5-sulfinate?
The IUPAC name of sodium 8-chloro-3-iodoquinoline-5-sulfinate (CID 165454854) is sodium 8-chloro-3-iodoquinoline-5-sulfinate.
What is the SMILES notation for sodium 8-chloro-3-iodoquinoline-5-sulfinate?
The canonical SMILES for sodium 8-chloro-3-iodoquinoline-5-sulfinate is O=S([O-])c1ccc(Cl)c2ncc(I)cc12.[Na+].
What is the InChIKey of sodium 8-chloro-3-iodoquinoline-5-sulfinate?
The InChIKey is IOBYZUQKARLEKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5ClINO2S.Na/c10-7-1-2-8(15(13)14)6-3-5(11)4-12-9(6)7;/h1-4H,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 8-chloro-3-iodoquinoline-5-sulfinate?
sodium 8-chloro-3-iodoquinoline-5-sulfinate has a molecular weight of 375.55 g/mol, XLogP of -0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-chloro-3-iodoquinoline-5-sulfinate is sourced from PubChem (CID 165454854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).