4-(methylsulfonylmethylsulfonylamino)butanoic acid

C6H13NO6S2 — CID 82839583

IUPAC4-(methylsulfonylmethylsulfonylamino)butanoic acid
SMILESCS(=O)(=O)CS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C6H13NO6S2/c1-14(10,11)5-15(12,13)7-4-2-3-6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyLHHCIXVBXRBTMB-UHFFFAOYSA-N
MW259.30 g/mol
LogP-1.23
Rot. Bonds7

About 4-(methylsulfonylmethylsulfonylamino)butanoic acid

4-(methylsulfonylmethylsulfonylamino)butanoic acid (PubChem CID 82839583) has the molecular formula C6H13NO6S2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-(methylsulfonylmethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(methylsulfonylmethylsulfonylamino)butanoic acid
PubChem CID82839583
Molecular FormulaC6H13NO6S2
Molecular Weight259.30 g/mol
Exact Mass259.02
IUPAC Name4-(methylsulfonylmethylsulfonylamino)butanoic acid
SMILESCS(=O)(=O)CS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C6H13NO6S2/c1-14(10,11)5-15(12,13)7-4-2-3-6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyLHHCIXVBXRBTMB-UHFFFAOYSA-N
XLogP-1.23
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethylsulfonylamino)butanoic acid?
The IUPAC name of 4-(methylsulfonylmethylsulfonylamino)butanoic acid (CID 82839583) is 4-(methylsulfonylmethylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(methylsulfonylmethylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(methylsulfonylmethylsulfonylamino)butanoic acid is CS(=O)(=O)CS(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-(methylsulfonylmethylsulfonylamino)butanoic acid?
The InChIKey is LHHCIXVBXRBTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S2/c1-14(10,11)5-15(12,13)7-4-2-3-6(8)9/h7H,2-5H2,1H3,(H,8,9).
What are the key properties of 4-(methylsulfonylmethylsulfonylamino)butanoic acid?
4-(methylsulfonylmethylsulfonylamino)butanoic acid has a molecular weight of 259.30 g/mol, XLogP of -1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethylsulfonylamino)butanoic acid is sourced from PubChem (CID 82839583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).