2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid

C10H16N2O4S — CID 105354331

IUPAC2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCn1ccnc1C
InChIInChI=1S/C10H16N2O4S/c1-3-9(10(13)14)17(15,16)7-6-12-5-4-11-8(12)2/h4-5,9H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyAKCVFCOROVYXPP-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.47
Rot. Bonds6

About 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid

2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid (PubChem CID 105354331) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid
PubChem CID105354331
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCn1ccnc1C
InChIInChI=1S/C10H16N2O4S/c1-3-9(10(13)14)17(15,16)7-6-12-5-4-11-8(12)2/h4-5,9H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyAKCVFCOROVYXPP-UHFFFAOYSA-N
XLogP0.47
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid?
The IUPAC name of 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid (CID 105354331) is 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid.
What is the SMILES notation for 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid?
The canonical SMILES for 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid is CCC(C(=O)O)S(=O)(=O)CCn1ccnc1C.
What is the InChIKey of 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid?
The InChIKey is AKCVFCOROVYXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-3-9(10(13)14)17(15,16)7-6-12-5-4-11-8(12)2/h4-5,9H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid?
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid is sourced from PubChem (CID 105354331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).