4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid

C5H4ClNO4S — CID 43217723

IUPAC4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)c[nH]1
InChIInChI=1S/C5H4ClNO4S/c6-12(10,11)3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
InChIKeyALUJALXDRRFASD-UHFFFAOYSA-N
MW209.61 g/mol
LogP0.64
Rot. Bonds2

About 4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid

4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 43217723) has the molecular formula C5H4ClNO4S and a molecular weight of 209.61 g/mol. Its IUPAC name is 4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid
PubChem CID43217723
Molecular FormulaC5H4ClNO4S
Molecular Weight209.61 g/mol
Exact Mass208.95
IUPAC Name4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)c[nH]1
InChIInChI=1S/C5H4ClNO4S/c6-12(10,11)3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
InChIKeyALUJALXDRRFASD-UHFFFAOYSA-N
XLogP0.64
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.61
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid (CID 43217723) is 4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)Cl)c[nH]1.
What is the InChIKey of 4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is ALUJALXDRRFASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO4S/c6-12(10,11)3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9).
What are the key properties of 4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid?
4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 209.61 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 43217723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).