2-methylheptane-2-sulfonyl fluoride

C8H17FO2S — CID 22935882

IUPAC2-methylheptane-2-sulfonyl fluoride
SMILESCCCCCC(C)(C)S(=O)(=O)F
InChIInChI=1S/C8H17FO2S/c1-4-5-6-7-8(2,3)12(9,10)11/h4-7H2,1-3H3
InChIKeyHDOKUSQIFSCUCE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.64
Rot. Bonds5

About 2-methylheptane-2-sulfonyl fluoride

2-methylheptane-2-sulfonyl fluoride (PubChem CID 22935882) has the molecular formula C8H17FO2S and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-methylheptane-2-sulfonyl fluoride.

Molecular Properties

Compound Name2-methylheptane-2-sulfonyl fluoride
PubChem CID22935882
Molecular FormulaC8H17FO2S
Molecular Weight196.29 g/mol
Exact Mass196.09
IUPAC Name2-methylheptane-2-sulfonyl fluoride
SMILESCCCCCC(C)(C)S(=O)(=O)F
InChIInChI=1S/C8H17FO2S/c1-4-5-6-7-8(2,3)12(9,10)11/h4-7H2,1-3H3
InChIKeyHDOKUSQIFSCUCE-UHFFFAOYSA-N
XLogP2.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylheptane-2-sulfonyl fluoride?
The IUPAC name of 2-methylheptane-2-sulfonyl fluoride (CID 22935882) is 2-methylheptane-2-sulfonyl fluoride.
What is the SMILES notation for 2-methylheptane-2-sulfonyl fluoride?
The canonical SMILES for 2-methylheptane-2-sulfonyl fluoride is CCCCCC(C)(C)S(=O)(=O)F.
What is the InChIKey of 2-methylheptane-2-sulfonyl fluoride?
The InChIKey is HDOKUSQIFSCUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FO2S/c1-4-5-6-7-8(2,3)12(9,10)11/h4-7H2,1-3H3.
What are the key properties of 2-methylheptane-2-sulfonyl fluoride?
2-methylheptane-2-sulfonyl fluoride has a molecular weight of 196.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptane-2-sulfonyl fluoride is sourced from PubChem (CID 22935882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).