4-tert-butylsulfonylbutanoic acid

C8H16O4S — CID 43444462

IUPAC4-tert-butylsulfonylbutanoic acid
SMILESCC(C)(C)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C8H16O4S/c1-8(2,3)13(11,12)6-4-5-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKeyBILIAPBTIRDAOJ-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.06
Rot. Bonds4

About 4-tert-butylsulfonylbutanoic acid

4-tert-butylsulfonylbutanoic acid (PubChem CID 43444462) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-tert-butylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-tert-butylsulfonylbutanoic acid
PubChem CID43444462
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name4-tert-butylsulfonylbutanoic acid
SMILESCC(C)(C)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C8H16O4S/c1-8(2,3)13(11,12)6-4-5-7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKeyBILIAPBTIRDAOJ-UHFFFAOYSA-N
XLogP1.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonylbutanoic acid?
The IUPAC name of 4-tert-butylsulfonylbutanoic acid (CID 43444462) is 4-tert-butylsulfonylbutanoic acid.
What is the SMILES notation for 4-tert-butylsulfonylbutanoic acid?
The canonical SMILES for 4-tert-butylsulfonylbutanoic acid is CC(C)(C)S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-tert-butylsulfonylbutanoic acid?
The InChIKey is BILIAPBTIRDAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-8(2,3)13(11,12)6-4-5-7(9)10/h4-6H2,1-3H3,(H,9,10).
What are the key properties of 4-tert-butylsulfonylbutanoic acid?
4-tert-butylsulfonylbutanoic acid has a molecular weight of 208.28 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonylbutanoic acid is sourced from PubChem (CID 43444462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).