3-hydroxybutyl 2-fluoroethanesulfonate

C6H13FO4S — CID 175415025

IUPAC3-hydroxybutyl 2-fluoroethanesulfonate
SMILESCC(O)CCOS(=O)(=O)CCF
InChIInChI=1S/C6H13FO4S/c1-6(8)2-4-11-12(9,10)5-3-7/h6,8H,2-5H2,1H3
InChIKeyLVORXQMSRWFVQD-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.07
Rot. Bonds6

About 3-hydroxybutyl 2-fluoroethanesulfonate

3-hydroxybutyl 2-fluoroethanesulfonate (PubChem CID 175415025) has the molecular formula C6H13FO4S and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-hydroxybutyl 2-fluoroethanesulfonate.

Molecular Properties

Compound Name3-hydroxybutyl 2-fluoroethanesulfonate
PubChem CID175415025
Molecular FormulaC6H13FO4S
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Name3-hydroxybutyl 2-fluoroethanesulfonate
SMILESCC(O)CCOS(=O)(=O)CCF
InChIInChI=1S/C6H13FO4S/c1-6(8)2-4-11-12(9,10)5-3-7/h6,8H,2-5H2,1H3
InChIKeyLVORXQMSRWFVQD-UHFFFAOYSA-N
XLogP0.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl 2-fluoroethanesulfonate?
The IUPAC name of 3-hydroxybutyl 2-fluoroethanesulfonate (CID 175415025) is 3-hydroxybutyl 2-fluoroethanesulfonate.
What is the SMILES notation for 3-hydroxybutyl 2-fluoroethanesulfonate?
The canonical SMILES for 3-hydroxybutyl 2-fluoroethanesulfonate is CC(O)CCOS(=O)(=O)CCF.
What is the InChIKey of 3-hydroxybutyl 2-fluoroethanesulfonate?
The InChIKey is LVORXQMSRWFVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO4S/c1-6(8)2-4-11-12(9,10)5-3-7/h6,8H,2-5H2,1H3.
What are the key properties of 3-hydroxybutyl 2-fluoroethanesulfonate?
3-hydroxybutyl 2-fluoroethanesulfonate has a molecular weight of 200.23 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl 2-fluoroethanesulfonate is sourced from PubChem (CID 175415025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).