2-butylsulfonylacetic acid

C6H12O4S — CID 5302379

IUPAC2-butylsulfonylacetic acid
SMILESCCCCS(=O)(=O)CC(=O)O
InChIInChI=1S/C6H12O4S/c1-2-3-4-11(9,10)5-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyBUEVTXQZLGSQGC-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.29
Rot. Bonds5

About 2-butylsulfonylacetic acid

2-butylsulfonylacetic acid (PubChem CID 5302379) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-butylsulfonylacetic acid.

Molecular Properties

Compound Name2-butylsulfonylacetic acid
PubChem CID5302379
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-butylsulfonylacetic acid
SMILESCCCCS(=O)(=O)CC(=O)O
InChIInChI=1S/C6H12O4S/c1-2-3-4-11(9,10)5-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyBUEVTXQZLGSQGC-UHFFFAOYSA-N
XLogP0.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonylacetic acid?
The IUPAC name of 2-butylsulfonylacetic acid (CID 5302379) is 2-butylsulfonylacetic acid.
What is the SMILES notation for 2-butylsulfonylacetic acid?
The canonical SMILES for 2-butylsulfonylacetic acid is CCCCS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-butylsulfonylacetic acid?
The InChIKey is BUEVTXQZLGSQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-3-4-11(9,10)5-6(7)8/h2-5H2,1H3,(H,7,8).
What are the key properties of 2-butylsulfonylacetic acid?
2-butylsulfonylacetic acid has a molecular weight of 180.22 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonylacetic acid is sourced from PubChem (CID 5302379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).