2-(benzotriazol-1-yl)ethanesulfonyl fluoride

C8H8FN3O2S — CID 5200975

IUPAC2-(benzotriazol-1-yl)ethanesulfonyl fluoride
SMILESO=S(=O)(F)CCn1nnc2ccccc21
InChIInChI=1S/C8H8FN3O2S/c9-15(13,14)6-5-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2
InChIKeyTXLZCFAYJDGTAC-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.73
Rot. Bonds3

About 2-(benzotriazol-1-yl)ethanesulfonyl fluoride

2-(benzotriazol-1-yl)ethanesulfonyl fluoride (PubChem CID 5200975) has the molecular formula C8H8FN3O2S and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)ethanesulfonyl fluoride.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)ethanesulfonyl fluoride
PubChem CID5200975
Molecular FormulaC8H8FN3O2S
Molecular Weight229.24 g/mol
Exact Mass229.03
IUPAC Name2-(benzotriazol-1-yl)ethanesulfonyl fluoride
SMILESO=S(=O)(F)CCn1nnc2ccccc21
InChIInChI=1S/C8H8FN3O2S/c9-15(13,14)6-5-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2
InChIKeyTXLZCFAYJDGTAC-UHFFFAOYSA-N
XLogP0.73
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)ethanesulfonyl fluoride?
The IUPAC name of 2-(benzotriazol-1-yl)ethanesulfonyl fluoride (CID 5200975) is 2-(benzotriazol-1-yl)ethanesulfonyl fluoride.
What is the SMILES notation for 2-(benzotriazol-1-yl)ethanesulfonyl fluoride?
The canonical SMILES for 2-(benzotriazol-1-yl)ethanesulfonyl fluoride is O=S(=O)(F)CCn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)ethanesulfonyl fluoride?
The InChIKey is TXLZCFAYJDGTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3O2S/c9-15(13,14)6-5-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2.
What are the key properties of 2-(benzotriazol-1-yl)ethanesulfonyl fluoride?
2-(benzotriazol-1-yl)ethanesulfonyl fluoride has a molecular weight of 229.24 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)ethanesulfonyl fluoride is sourced from PubChem (CID 5200975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).