3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid

C9H11BrO4S2 — CID 66115021

IUPAC3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1cc(Br)cs1
InChIInChI=1S/C9H11BrO4S2/c1-6(2-9(11)12)16(13,14)5-8-3-7(10)4-15-8/h3-4,6H,2,5H2,1H3,(H,11,12)
InChIKeyZRQSAJGZMHPDEW-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.29
Rot. Bonds5

About 3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid

3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid (PubChem CID 66115021) has the molecular formula C9H11BrO4S2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid
PubChem CID66115021
Molecular FormulaC9H11BrO4S2
Molecular Weight327.22 g/mol
Exact Mass325.93
IUPAC Name3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1cc(Br)cs1
InChIInChI=1S/C9H11BrO4S2/c1-6(2-9(11)12)16(13,14)5-8-3-7(10)4-15-8/h3-4,6H,2,5H2,1H3,(H,11,12)
InChIKeyZRQSAJGZMHPDEW-UHFFFAOYSA-N
XLogP2.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid
CID 105354733
3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid
CID 66115690
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid
CID 115144485
3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 66115474
3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid
CID 64916357
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanamide
CID 60947450
2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid
CID 115144452
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
CID 106512728
N-[(4-bromothiophen-2-yl)methyl]-N-methylpropane-2-sulfonamide
CID 61355035
3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid
CID 66114579
2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181152

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid (CID 66115021) is 3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid is CC(CC(=O)O)S(=O)(=O)Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid?
The InChIKey is ZRQSAJGZMHPDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4S2/c1-6(2-9(11)12)16(13,14)5-8-3-7(10)4-15-8/h3-4,6H,2,5H2,1H3,(H,11,12).
What are the key properties of 3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid?
3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid has a molecular weight of 327.22 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 66115021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).