4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid

C9H8ClNO4S — CID 130281345

IUPAC4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid
SMILESCn1ccc2c(Cl)c(O)c(S(=O)(=O)O)cc21
InChIInChI=1S/C9H8ClNO4S/c1-11-3-2-5-6(11)4-7(16(13,14)15)9(12)8(5)10/h2-4,12H,1H3,(H,13,14,15)
InChIKeyHGKZKYNRALBJAF-UHFFFAOYSA-N
MW261.69 g/mol
LogP1.78
Rot. Bonds1

About 4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid

4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid (PubChem CID 130281345) has the molecular formula C9H8ClNO4S and a molecular weight of 261.69 g/mol. Its IUPAC name is 4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid.

Molecular Properties

Compound Name4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid
PubChem CID130281345
Molecular FormulaC9H8ClNO4S
Molecular Weight261.69 g/mol
Exact Mass260.99
IUPAC Name4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid
SMILESCn1ccc2c(Cl)c(O)c(S(=O)(=O)O)cc21
InChIInChI=1S/C9H8ClNO4S/c1-11-3-2-5-6(11)4-7(16(13,14)15)9(12)8(5)10/h2-4,12H,1H3,(H,13,14,15)
InChIKeyHGKZKYNRALBJAF-UHFFFAOYSA-N
XLogP1.78
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid?
The IUPAC name of 4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid (CID 130281345) is 4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid.
What is the SMILES notation for 4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid?
The canonical SMILES for 4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid is Cn1ccc2c(Cl)c(O)c(S(=O)(=O)O)cc21.
What is the InChIKey of 4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid?
The InChIKey is HGKZKYNRALBJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4S/c1-11-3-2-5-6(11)4-7(16(13,14)15)9(12)8(5)10/h2-4,12H,1H3,(H,13,14,15).
What are the key properties of 4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid?
4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid has a molecular weight of 261.69 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-hydroxy-1-methylindole-6-sulfonic acid is sourced from PubChem (CID 130281345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).