3-phenylpropane-1-sulfonyl fluoride

C9H11FO2S — CID 25017076

IUPAC3-phenylpropane-1-sulfonyl fluoride
SMILESO=S(=O)(F)CCCc1ccccc1
InChIInChI=1S/C9H11FO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyBQPHGKFDECVSPB-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.92
Rot. Bonds4

About 3-phenylpropane-1-sulfonyl fluoride

3-phenylpropane-1-sulfonyl fluoride (PubChem CID 25017076) has the molecular formula C9H11FO2S and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-phenylpropane-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-phenylpropane-1-sulfonyl fluoride
PubChem CID25017076
Molecular FormulaC9H11FO2S
Molecular Weight202.25 g/mol
Exact Mass202.05
IUPAC Name3-phenylpropane-1-sulfonyl fluoride
SMILESO=S(=O)(F)CCCc1ccccc1
InChIInChI=1S/C9H11FO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyBQPHGKFDECVSPB-UHFFFAOYSA-N
XLogP1.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropane-1-sulfonyl fluoride?
The IUPAC name of 3-phenylpropane-1-sulfonyl fluoride (CID 25017076) is 3-phenylpropane-1-sulfonyl fluoride.
What is the SMILES notation for 3-phenylpropane-1-sulfonyl fluoride?
The canonical SMILES for 3-phenylpropane-1-sulfonyl fluoride is O=S(=O)(F)CCCc1ccccc1.
What is the InChIKey of 3-phenylpropane-1-sulfonyl fluoride?
The InChIKey is BQPHGKFDECVSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-phenylpropane-1-sulfonyl fluoride?
3-phenylpropane-1-sulfonyl fluoride has a molecular weight of 202.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropane-1-sulfonyl fluoride is sourced from PubChem (CID 25017076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).