4-methylpentane-2-sulfonyl fluoride

C6H13FO2S — CID 122236072

IUPAC4-methylpentane-2-sulfonyl fluoride
SMILESCC(C)CC(C)S(=O)(=O)F
InChIInChI=1S/C6H13FO2S/c1-5(2)4-6(3)10(7,8)9/h5-6H,4H2,1-3H3
InChIKeyCDNFLOKHBMXILU-UHFFFAOYSA-N
MW168.23 g/mol
LogP1.72
Rot. Bonds3

About 4-methylpentane-2-sulfonyl fluoride

4-methylpentane-2-sulfonyl fluoride (PubChem CID 122236072) has the molecular formula C6H13FO2S and a molecular weight of 168.23 g/mol. Its IUPAC name is 4-methylpentane-2-sulfonyl fluoride.

Molecular Properties

Compound Name4-methylpentane-2-sulfonyl fluoride
PubChem CID122236072
Molecular FormulaC6H13FO2S
Molecular Weight168.23 g/mol
Exact Mass168.06
IUPAC Name4-methylpentane-2-sulfonyl fluoride
SMILESCC(C)CC(C)S(=O)(=O)F
InChIInChI=1S/C6H13FO2S/c1-5(2)4-6(3)10(7,8)9/h5-6H,4H2,1-3H3
InChIKeyCDNFLOKHBMXILU-UHFFFAOYSA-N
XLogP1.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentane-2-sulfonyl fluoride?
The IUPAC name of 4-methylpentane-2-sulfonyl fluoride (CID 122236072) is 4-methylpentane-2-sulfonyl fluoride.
What is the SMILES notation for 4-methylpentane-2-sulfonyl fluoride?
The canonical SMILES for 4-methylpentane-2-sulfonyl fluoride is CC(C)CC(C)S(=O)(=O)F.
What is the InChIKey of 4-methylpentane-2-sulfonyl fluoride?
The InChIKey is CDNFLOKHBMXILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO2S/c1-5(2)4-6(3)10(7,8)9/h5-6H,4H2,1-3H3.
What are the key properties of 4-methylpentane-2-sulfonyl fluoride?
4-methylpentane-2-sulfonyl fluoride has a molecular weight of 168.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentane-2-sulfonyl fluoride is sourced from PubChem (CID 122236072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).