2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline

C17H15NO7S — CID 6454133

IUPAC2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline
SMILESCOc1ccc2ncccc2c1.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C10H9NO.C7H6O6S/c1-12-9-4-5-10-8(7-9)3-2-6-11-10;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h2-7H,1H3;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeySRQXGOHQRQMPLU-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.58
Rot. Bonds3

About 2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline

2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline (PubChem CID 6454133) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline.

Molecular Properties

Compound Name2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline
PubChem CID6454133
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline
SMILESCOc1ccc2ncccc2c1.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C10H9NO.C7H6O6S/c1-12-9-4-5-10-8(7-9)3-2-6-11-10;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h2-7H,1H3;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeySRQXGOHQRQMPLU-UHFFFAOYSA-N
XLogP2.58
TPSA134.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.58
H-Bond Donors ≤ 53
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-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline?
The IUPAC name of 2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline (CID 6454133) is 2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline.
What is the SMILES notation for 2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline?
The canonical SMILES for 2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline is COc1ccc2ncccc2c1.O=C(O)c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline?
The InChIKey is SRQXGOHQRQMPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C7H6O6S/c1-12-9-4-5-10-8(7-9)3-2-6-11-10;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h2-7H,1H3;1-3,8H,(H,9,10)(H,11,12,13).
What are the key properties of 2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline?
2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline has a molecular weight of 377.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-sulfobenzoic acid;6-methoxyquinoline is sourced from PubChem (CID 6454133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).