3-butylsulfonylpropanoic acid

C7H14O4S — CID 4290313

IUPAC3-butylsulfonylpropanoic acid
SMILESCCCCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyGSHVAQAKBLEIEY-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.68
Rot. Bonds6

About 3-butylsulfonylpropanoic acid

3-butylsulfonylpropanoic acid (PubChem CID 4290313) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-butylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-butylsulfonylpropanoic acid
PubChem CID4290313
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name3-butylsulfonylpropanoic acid
SMILESCCCCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyGSHVAQAKBLEIEY-UHFFFAOYSA-N
XLogP0.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfonylpropanoic acid?
The IUPAC name of 3-butylsulfonylpropanoic acid (CID 4290313) is 3-butylsulfonylpropanoic acid.
What is the SMILES notation for 3-butylsulfonylpropanoic acid?
The canonical SMILES for 3-butylsulfonylpropanoic acid is CCCCS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-butylsulfonylpropanoic acid?
The InChIKey is GSHVAQAKBLEIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9).
What are the key properties of 3-butylsulfonylpropanoic acid?
3-butylsulfonylpropanoic acid has a molecular weight of 194.25 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonylpropanoic acid is sourced from PubChem (CID 4290313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).