2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid

C18H17NO6S — CID 154446676

IUPAC2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid
SMILESCOc1ccc(-c2cc(=O)c3cc(S(=O)(=O)O)ccc3n2C)cc1OC
InChIInChI=1S/C18H17NO6S/c1-19-14-6-5-12(26(21,22)23)9-13(14)16(20)10-15(19)11-4-7-17(24-2)18(8-11)25-3/h4-10H,1-3H3,(H,21,22,23)
InChIKeyQRRJHJNTPZGSJD-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.47
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid

2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid (PubChem CID 154446676) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid
PubChem CID154446676
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid
SMILESCOc1ccc(-c2cc(=O)c3cc(S(=O)(=O)O)ccc3n2C)cc1OC
InChIInChI=1S/C18H17NO6S/c1-19-14-6-5-12(26(21,22)23)9-13(14)16(20)10-15(19)11-4-7-17(24-2)18(8-11)25-3/h4-10H,1-3H3,(H,21,22,23)
InChIKeyQRRJHJNTPZGSJD-UHFFFAOYSA-N
XLogP2.47
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid (CID 154446676) is 2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid is COc1ccc(-c2cc(=O)c3cc(S(=O)(=O)O)ccc3n2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid?
The InChIKey is QRRJHJNTPZGSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-19-14-6-5-12(26(21,22)23)9-13(14)16(20)10-15(19)11-4-7-17(24-2)18(8-11)25-3/h4-10H,1-3H3,(H,21,22,23).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid?
2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid has a molecular weight of 375.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid is sourced from PubChem (CID 154446676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).