1-phenylethanesulfonyl fluoride

C8H9FO2S — CID 22642487

IUPAC1-phenylethanesulfonyl fluoride
SMILESCC(c1ccccc1)S(=O)(=O)F
InChIInChI=1S/C8H9FO2S/c1-7(12(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyYUHQONKVKQCZRU-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.05
Rot. Bonds2

About 1-phenylethanesulfonyl fluoride

1-phenylethanesulfonyl fluoride (PubChem CID 22642487) has the molecular formula C8H9FO2S and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-phenylethanesulfonyl fluoride.

Molecular Properties

Compound Name1-phenylethanesulfonyl fluoride
PubChem CID22642487
Molecular FormulaC8H9FO2S
Molecular Weight188.22 g/mol
Exact Mass188.03
IUPAC Name1-phenylethanesulfonyl fluoride
SMILESCC(c1ccccc1)S(=O)(=O)F
InChIInChI=1S/C8H9FO2S/c1-7(12(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyYUHQONKVKQCZRU-UHFFFAOYSA-N
XLogP2.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethanesulfonyl fluoride?
The IUPAC name of 1-phenylethanesulfonyl fluoride (CID 22642487) is 1-phenylethanesulfonyl fluoride.
What is the SMILES notation for 1-phenylethanesulfonyl fluoride?
The canonical SMILES for 1-phenylethanesulfonyl fluoride is CC(c1ccccc1)S(=O)(=O)F.
What is the InChIKey of 1-phenylethanesulfonyl fluoride?
The InChIKey is YUHQONKVKQCZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2S/c1-7(12(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-phenylethanesulfonyl fluoride?
1-phenylethanesulfonyl fluoride has a molecular weight of 188.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanesulfonyl fluoride is sourced from PubChem (CID 22642487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).