1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid

C9H9BrO4S2 — CID 116855385

IUPAC1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2cc(Br)cs2)CCC1
InChIInChI=1S/C9H9BrO4S2/c10-6-4-7(15-5-6)16(13,14)9(8(11)12)2-1-3-9/h4-5H,1-3H2,(H,11,12)
InChIKeyLUKINHASQCAIPU-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.29
Rot. Bonds3

About 1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid

1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid (PubChem CID 116855385) has the molecular formula C9H9BrO4S2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid
PubChem CID116855385
Molecular FormulaC9H9BrO4S2
Molecular Weight325.21 g/mol
Exact Mass323.91
IUPAC Name1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2cc(Br)cs2)CCC1
InChIInChI=1S/C9H9BrO4S2/c10-6-4-7(15-5-6)16(13,14)9(8(11)12)2-1-3-9/h4-5H,1-3H2,(H,11,12)
InChIKeyLUKINHASQCAIPU-UHFFFAOYSA-N
XLogP2.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid (CID 116855385) is 1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid is O=C(O)C1(S(=O)(=O)c2cc(Br)cs2)CCC1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid?
The InChIKey is LUKINHASQCAIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4S2/c10-6-4-7(15-5-6)16(13,14)9(8(11)12)2-1-3-9/h4-5H,1-3H2,(H,11,12).
What are the key properties of 1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid?
1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid has a molecular weight of 325.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)sulfonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 116855385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).