3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate

C21H14ClN2O3S- — CID 90712731

IUPAC3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate
SMILESCc1nc2c(Cl)cccc2nc1Oc1ccc(-c2cccc(S(=O)[O-])c2)cc1
InChIInChI=1S/C21H15ClN2O3S/c1-13-21(24-19-7-3-6-18(22)20(19)23-13)27-16-10-8-14(9-11-16)15-4-2-5-17(12-15)28(25)26/h2-12H,1H3,(H,25,26)/p-1
InChIKeyVIBZUERRDRZMIY-UHFFFAOYSA-M
MW409.87 g/mol
LogP5.29
Rot. Bonds4

About 3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate

3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate (PubChem CID 90712731) has the molecular formula C21H14ClN2O3S- and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate.

Molecular Properties

Compound Name3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate
PubChem CID90712731
Molecular FormulaC21H14ClN2O3S-
Molecular Weight409.87 g/mol
Exact Mass409.04
IUPAC Name3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate
SMILESCc1nc2c(Cl)cccc2nc1Oc1ccc(-c2cccc(S(=O)[O-])c2)cc1
InChIInChI=1S/C21H15ClN2O3S/c1-13-21(24-19-7-3-6-18(22)20(19)23-13)27-16-10-8-14(9-11-16)15-4-2-5-17(12-15)28(25)26/h2-12H,1H3,(H,25,26)/p-1
InChIKeyVIBZUERRDRZMIY-UHFFFAOYSA-M
XLogP5.29
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate?
The IUPAC name of 3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate (CID 90712731) is 3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate.
What is the SMILES notation for 3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate?
The canonical SMILES for 3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate is Cc1nc2c(Cl)cccc2nc1Oc1ccc(-c2cccc(S(=O)[O-])c2)cc1.
What is the InChIKey of 3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate?
The InChIKey is VIBZUERRDRZMIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15ClN2O3S/c1-13-21(24-19-7-3-6-18(22)20(19)23-13)27-16-10-8-14(9-11-16)15-4-2-5-17(12-15)28(25)26/h2-12H,1H3,(H,25,26)/p-1.
What are the key properties of 3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate?
3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate has a molecular weight of 409.87 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-methylquinoxalin-2-yl)oxyphenyl]benzenesulfinate is sourced from PubChem (CID 90712731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).