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

C16H14Cl2N2O3S — CID 168514646

IUPAC3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc2c1[nH]c1c(N3CCCC3)cc(Cl)cc12
InChIInChI=1S/C16H14Cl2N2O3S/c17-9-5-11-12-6-10(18)8-14(24(21,22)23)16(12)19-15(11)13(7-9)20-3-1-2-4-20/h5-8,19H,1-4H2,(H,21,22,23)
InChIKeyBMEIENHMSKBJQX-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.47
Rot. Bonds2

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

3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid (PubChem CID 168514646) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is 3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid
PubChem CID168514646
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC Name3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc2c1[nH]c1c(N3CCCC3)cc(Cl)cc12
InChIInChI=1S/C16H14Cl2N2O3S/c17-9-5-11-12-6-10(18)8-14(24(21,22)23)16(12)19-15(11)13(7-9)20-3-1-2-4-20/h5-8,19H,1-4H2,(H,21,22,23)
InChIKeyBMEIENHMSKBJQX-UHFFFAOYSA-N
XLogP4.47
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid (CID 168514646) is 3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid is O=S(=O)(O)c1cc(Cl)cc2c1[nH]c1c(N3CCCC3)cc(Cl)cc12.
What is the InChIKey of 3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid?
The InChIKey is BMEIENHMSKBJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c17-9-5-11-12-6-10(18)8-14(24(21,22)23)16(12)19-15(11)13(7-9)20-3-1-2-4-20/h5-8,19H,1-4H2,(H,21,22,23).
What are the key properties of 3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid has a molecular weight of 385.27 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-pyrrolidin-1-yl-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168514646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).