2-cyano-2-methylpropane-1-sulfonyl fluoride

C5H8FNO2S — CID 122235994

IUPAC2-cyano-2-methylpropane-1-sulfonyl fluoride
SMILESCC(C)(C#N)CS(=O)(=O)F
InChIInChI=1S/C5H8FNO2S/c1-5(2,3-7)4-10(6,8)9/h4H2,1-2H3
InChIKeyWXXSEQRTLYSJKF-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.84
Rot. Bonds2

About 2-cyano-2-methylpropane-1-sulfonyl fluoride

2-cyano-2-methylpropane-1-sulfonyl fluoride (PubChem CID 122235994) has the molecular formula C5H8FNO2S and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-cyano-2-methylpropane-1-sulfonyl fluoride.

Molecular Properties

Compound Name2-cyano-2-methylpropane-1-sulfonyl fluoride
PubChem CID122235994
Molecular FormulaC5H8FNO2S
Molecular Weight165.19 g/mol
Exact Mass165.03
IUPAC Name2-cyano-2-methylpropane-1-sulfonyl fluoride
SMILESCC(C)(C#N)CS(=O)(=O)F
InChIInChI=1S/C5H8FNO2S/c1-5(2,3-7)4-10(6,8)9/h4H2,1-2H3
InChIKeyWXXSEQRTLYSJKF-UHFFFAOYSA-N
XLogP0.84
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methylpropane-1-sulfonyl fluoride?
The IUPAC name of 2-cyano-2-methylpropane-1-sulfonyl fluoride (CID 122235994) is 2-cyano-2-methylpropane-1-sulfonyl fluoride.
What is the SMILES notation for 2-cyano-2-methylpropane-1-sulfonyl fluoride?
The canonical SMILES for 2-cyano-2-methylpropane-1-sulfonyl fluoride is CC(C)(C#N)CS(=O)(=O)F.
What is the InChIKey of 2-cyano-2-methylpropane-1-sulfonyl fluoride?
The InChIKey is WXXSEQRTLYSJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO2S/c1-5(2,3-7)4-10(6,8)9/h4H2,1-2H3.
What are the key properties of 2-cyano-2-methylpropane-1-sulfonyl fluoride?
2-cyano-2-methylpropane-1-sulfonyl fluoride has a molecular weight of 165.19 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methylpropane-1-sulfonyl fluoride is sourced from PubChem (CID 122235994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).