3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid

C13H8Cl2N2O4S — CID 168652530

IUPAC3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid
SMILESO=CNc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C13H8Cl2N2O4S/c14-6-1-8-9-2-7(15)4-11(22(19,20)21)13(9)17-12(8)10(3-6)16-5-18/h1-5,17H,(H,16,18)(H,19,20,21)
InChIKeySJBXHABAZIQSKT-UHFFFAOYSA-N
MW359.19 g/mol
LogP3.44
Rot. Bonds3

About 3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid

3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid (PubChem CID 168652530) has the molecular formula C13H8Cl2N2O4S and a molecular weight of 359.19 g/mol. Its IUPAC name is 3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid
PubChem CID168652530
Molecular FormulaC13H8Cl2N2O4S
Molecular Weight359.19 g/mol
Exact Mass357.96
IUPAC Name3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid
SMILESO=CNc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C13H8Cl2N2O4S/c14-6-1-8-9-2-7(15)4-11(22(19,20)21)13(9)17-12(8)10(3-6)16-5-18/h1-5,17H,(H,16,18)(H,19,20,21)
InChIKeySJBXHABAZIQSKT-UHFFFAOYSA-N
XLogP3.44
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid (CID 168652530) is 3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid is O=CNc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12.
What is the InChIKey of 3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid?
The InChIKey is SJBXHABAZIQSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O4S/c14-6-1-8-9-2-7(15)4-11(22(19,20)21)13(9)17-12(8)10(3-6)16-5-18/h1-5,17H,(H,16,18)(H,19,20,21).
What are the key properties of 3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid has a molecular weight of 359.19 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-formamido-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168652530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).