4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid

C10H12BrNO4S — CID 114605504

IUPAC4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H12BrNO4S/c11-7-4-9(10(13)14)12(5-7)8-2-1-3-17(15,16)6-8/h4-5,8H,1-3,6H2,(H,13,14)
InChIKeyGTGDPJRHFKCGQA-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.70
Rot. Bonds2

About 4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid

4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid (PubChem CID 114605504) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid
PubChem CID114605504
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H12BrNO4S/c11-7-4-9(10(13)14)12(5-7)8-2-1-3-17(15,16)6-8/h4-5,8H,1-3,6H2,(H,13,14)
InChIKeyGTGDPJRHFKCGQA-UHFFFAOYSA-N
XLogP1.70
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid (CID 114605504) is 4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Br)cn1C1CCCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid?
The InChIKey is GTGDPJRHFKCGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c11-7-4-9(10(13)14)12(5-7)8-2-1-3-17(15,16)6-8/h4-5,8H,1-3,6H2,(H,13,14).
What are the key properties of 4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid?
4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid has a molecular weight of 322.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).