3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid

C9H11ClO4S2 — CID 66115690

IUPAC3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C9H11ClO4S2/c1-6(4-9(11)12)16(13,14)5-7-2-3-8(10)15-7/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyUNMGQJAXGPFYFQ-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.18
Rot. Bonds5

About 3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid

3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid (PubChem CID 66115690) has the molecular formula C9H11ClO4S2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid
PubChem CID66115690
Molecular FormulaC9H11ClO4S2
Molecular Weight282.77 g/mol
Exact Mass281.98
IUPAC Name3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C9H11ClO4S2/c1-6(4-9(11)12)16(13,14)5-7-2-3-8(10)15-7/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyUNMGQJAXGPFYFQ-UHFFFAOYSA-N
XLogP2.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
CID 106036883
3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202609
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 78973111
(2R)-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]propanoic acid
CID 98015763
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 60937566
(2S)-2-[(5-chlorothiophen-2-yl)methoxy]propanoic acid
CID 104876424
2-[(5-chlorothiophen-2-yl)methylsulfonyl]-N-ethyl-N-phenylacetamide
CID 78793964
3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81443955
3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid
CID 66113467
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethylbutanamide
CID 79013221

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid (CID 66115690) is 3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid is CC(CC(=O)O)S(=O)(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid?
The InChIKey is UNMGQJAXGPFYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO4S2/c1-6(4-9(11)12)16(13,14)5-7-2-3-8(10)15-7/h2-3,6H,4-5H2,1H3,(H,11,12).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid?
3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid has a molecular weight of 282.77 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 66115690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).