4-fluorobutyl butane-1-sulfonate

C8H17FO3S — CID 141010576

IUPAC4-fluorobutyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCCCCF
InChIInChI=1S/C8H17FO3S/c1-2-3-8-13(10,11)12-7-5-4-6-9/h2-8H2,1H3
InChIKeyNRWNAVQSFJVHHA-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds8

About 4-fluorobutyl butane-1-sulfonate

4-fluorobutyl butane-1-sulfonate (PubChem CID 141010576) has the molecular formula C8H17FO3S and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-fluorobutyl butane-1-sulfonate.

Molecular Properties

Compound Name4-fluorobutyl butane-1-sulfonate
PubChem CID141010576
Molecular FormulaC8H17FO3S
Molecular Weight212.29 g/mol
Exact Mass212.09
IUPAC Name4-fluorobutyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCCCCF
InChIInChI=1S/C8H17FO3S/c1-2-3-8-13(10,11)12-7-5-4-6-9/h2-8H2,1H3
InChIKeyNRWNAVQSFJVHHA-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobutyl butane-1-sulfonate?
The IUPAC name of 4-fluorobutyl butane-1-sulfonate (CID 141010576) is 4-fluorobutyl butane-1-sulfonate.
What is the SMILES notation for 4-fluorobutyl butane-1-sulfonate?
The canonical SMILES for 4-fluorobutyl butane-1-sulfonate is CCCCS(=O)(=O)OCCCCF.
What is the InChIKey of 4-fluorobutyl butane-1-sulfonate?
The InChIKey is NRWNAVQSFJVHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FO3S/c1-2-3-8-13(10,11)12-7-5-4-6-9/h2-8H2,1H3.
What are the key properties of 4-fluorobutyl butane-1-sulfonate?
4-fluorobutyl butane-1-sulfonate has a molecular weight of 212.29 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobutyl butane-1-sulfonate is sourced from PubChem (CID 141010576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).