4-chloro-5-hydroxyindole-1,6-disulfonic acid

C8H6ClNO7S2 — CID 88874460

IUPAC4-chloro-5-hydroxyindole-1,6-disulfonic acid
SMILESO=S(=O)(O)c1cc2c(ccn2S(=O)(=O)O)c(Cl)c1O
InChIInChI=1S/C8H6ClNO7S2/c9-7-4-1-2-10(19(15,16)17)5(4)3-6(8(7)11)18(12,13)14/h1-3,11H,(H,12,13,14)(H,15,16,17)
InChIKeyMSQMZGFTVHNMRO-UHFFFAOYSA-N
MW327.72 g/mol
LogP0.90
Rot. Bonds2

About 4-chloro-5-hydroxyindole-1,6-disulfonic acid

4-chloro-5-hydroxyindole-1,6-disulfonic acid (PubChem CID 88874460) has the molecular formula C8H6ClNO7S2 and a molecular weight of 327.72 g/mol. Its IUPAC name is 4-chloro-5-hydroxyindole-1,6-disulfonic acid.

Molecular Properties

Compound Name4-chloro-5-hydroxyindole-1,6-disulfonic acid
PubChem CID88874460
Molecular FormulaC8H6ClNO7S2
Molecular Weight327.72 g/mol
Exact Mass326.93
IUPAC Name4-chloro-5-hydroxyindole-1,6-disulfonic acid
SMILESO=S(=O)(O)c1cc2c(ccn2S(=O)(=O)O)c(Cl)c1O
InChIInChI=1S/C8H6ClNO7S2/c9-7-4-1-2-10(19(15,16)17)5(4)3-6(8(7)11)18(12,13)14/h1-3,11H,(H,12,13,14)(H,15,16,17)
InChIKeyMSQMZGFTVHNMRO-UHFFFAOYSA-N
XLogP0.90
TPSA133.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 50.90
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 4-chloro-5-hydroxyindole-1,6-disulfonic acid?
The IUPAC name of 4-chloro-5-hydroxyindole-1,6-disulfonic acid (CID 88874460) is 4-chloro-5-hydroxyindole-1,6-disulfonic acid.
What is the SMILES notation for 4-chloro-5-hydroxyindole-1,6-disulfonic acid?
The canonical SMILES for 4-chloro-5-hydroxyindole-1,6-disulfonic acid is O=S(=O)(O)c1cc2c(ccn2S(=O)(=O)O)c(Cl)c1O.
What is the InChIKey of 4-chloro-5-hydroxyindole-1,6-disulfonic acid?
The InChIKey is MSQMZGFTVHNMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO7S2/c9-7-4-1-2-10(19(15,16)17)5(4)3-6(8(7)11)18(12,13)14/h1-3,11H,(H,12,13,14)(H,15,16,17).
What are the key properties of 4-chloro-5-hydroxyindole-1,6-disulfonic acid?
4-chloro-5-hydroxyindole-1,6-disulfonic acid has a molecular weight of 327.72 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-hydroxyindole-1,6-disulfonic acid is sourced from PubChem (CID 88874460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).