7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid

C20H17ClN2O8S2 — CID 87725233

IUPAC7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid
SMILESCc1ccc2c(S(=O)(=O)O)cc(Cl)c(O)c2n1.Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
InChIInChI=1S/C10H8ClNO4S.C10H9NO4S/c1-5-2-3-6-8(17(14,15)16)4-7(11)10(13)9(6)12-5;1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-4,13H,1H3,(H,14,15,16);2-5,12H,1H3,(H,13,14,15)
InChIKeyWTAZZRYZXAULDO-UHFFFAOYSA-N
MW512.95 g/mol
LogP3.64
Rot. Bonds2

About 7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid

7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid (PubChem CID 87725233) has the molecular formula C20H17ClN2O8S2 and a molecular weight of 512.95 g/mol. Its IUPAC name is 7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid.

Molecular Properties

Compound Name7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid
PubChem CID87725233
Molecular FormulaC20H17ClN2O8S2
Molecular Weight512.95 g/mol
Exact Mass512.01
IUPAC Name7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid
SMILESCc1ccc2c(S(=O)(=O)O)cc(Cl)c(O)c2n1.Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
InChIInChI=1S/C10H8ClNO4S.C10H9NO4S/c1-5-2-3-6-8(17(14,15)16)4-7(11)10(13)9(6)12-5;1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-4,13H,1H3,(H,14,15,16);2-5,12H,1H3,(H,13,14,15)
InChIKeyWTAZZRYZXAULDO-UHFFFAOYSA-N
XLogP3.64
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid?
The IUPAC name of 7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid (CID 87725233) is 7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid.
What is the SMILES notation for 7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid?
The canonical SMILES for 7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid is Cc1ccc2c(S(=O)(=O)O)cc(Cl)c(O)c2n1.Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1.
What is the InChIKey of 7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid?
The InChIKey is WTAZZRYZXAULDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4S.C10H9NO4S/c1-5-2-3-6-8(17(14,15)16)4-7(11)10(13)9(6)12-5;1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-4,13H,1H3,(H,14,15,16);2-5,12H,1H3,(H,13,14,15).
What are the key properties of 7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid?
7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid has a molecular weight of 512.95 g/mol, XLogP of 3.64, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-hydroxy-2-methylquinoline-5-sulfonic acid;8-hydroxy-2-methylquinoline-5-sulfonic acid is sourced from PubChem (CID 87725233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).