2-hydroxybutyl 2-fluoroethanesulfonate

C6H13FO4S — CID 175415010

IUPAC2-hydroxybutyl 2-fluoroethanesulfonate
SMILESCCC(O)COS(=O)(=O)CCF
InChIInChI=1S/C6H13FO4S/c1-2-6(8)5-11-12(9,10)4-3-7/h6,8H,2-5H2,1H3
InChIKeyUPXXMJUOTQUXHC-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.07
Rot. Bonds6

About 2-hydroxybutyl 2-fluoroethanesulfonate

2-hydroxybutyl 2-fluoroethanesulfonate (PubChem CID 175415010) has the molecular formula C6H13FO4S and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-hydroxybutyl 2-fluoroethanesulfonate.

Molecular Properties

Compound Name2-hydroxybutyl 2-fluoroethanesulfonate
PubChem CID175415010
Molecular FormulaC6H13FO4S
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Name2-hydroxybutyl 2-fluoroethanesulfonate
SMILESCCC(O)COS(=O)(=O)CCF
InChIInChI=1S/C6H13FO4S/c1-2-6(8)5-11-12(9,10)4-3-7/h6,8H,2-5H2,1H3
InChIKeyUPXXMJUOTQUXHC-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 2-hydroxybutyl 2-fluoroethanesulfonate?
The IUPAC name of 2-hydroxybutyl 2-fluoroethanesulfonate (CID 175415010) is 2-hydroxybutyl 2-fluoroethanesulfonate.
What is the SMILES notation for 2-hydroxybutyl 2-fluoroethanesulfonate?
The canonical SMILES for 2-hydroxybutyl 2-fluoroethanesulfonate is CCC(O)COS(=O)(=O)CCF.
What is the InChIKey of 2-hydroxybutyl 2-fluoroethanesulfonate?
The InChIKey is UPXXMJUOTQUXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO4S/c1-2-6(8)5-11-12(9,10)4-3-7/h6,8H,2-5H2,1H3.
What are the key properties of 2-hydroxybutyl 2-fluoroethanesulfonate?
2-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 2-hydroxybutyl 2-fluoroethanesulfonate is sourced from PubChem (CID 175415010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).