5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride

C13H15ClFNO3S — CID 107668944

IUPAC5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride
SMILESCC(CCOc1ccc(C#N)cc1F)CCS(=O)(=O)Cl
InChIInChI=1S/C13H15ClFNO3S/c1-10(5-7-20(14,17)18)4-6-19-13-3-2-11(9-16)8-12(13)15/h2-3,8,10H,4-7H2,1H3
InChIKeyKAMCPEWVPHNHLI-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.06
Rot. Bonds7

About 5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride

5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride (PubChem CID 107668944) has the molecular formula C13H15ClFNO3S and a molecular weight of 319.79 g/mol. Its IUPAC name is 5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride.

Molecular Properties

Compound Name5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride
PubChem CID107668944
Molecular FormulaC13H15ClFNO3S
Molecular Weight319.79 g/mol
Exact Mass319.04
IUPAC Name5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride
SMILESCC(CCOc1ccc(C#N)cc1F)CCS(=O)(=O)Cl
InChIInChI=1S/C13H15ClFNO3S/c1-10(5-7-20(14,17)18)4-6-19-13-3-2-11(9-16)8-12(13)15/h2-3,8,10H,4-7H2,1H3
InChIKeyKAMCPEWVPHNHLI-UHFFFAOYSA-N
XLogP3.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride
CID 107286842
3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 62348292
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile
CID 107667022
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide
CID 107670437
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride?
The IUPAC name of 5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride (CID 107668944) is 5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride.
What is the SMILES notation for 5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride?
The canonical SMILES for 5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride is CC(CCOc1ccc(C#N)cc1F)CCS(=O)(=O)Cl.
What is the InChIKey of 5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride?
The InChIKey is KAMCPEWVPHNHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3S/c1-10(5-7-20(14,17)18)4-6-19-13-3-2-11(9-16)8-12(13)15/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride?
5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride has a molecular weight of 319.79 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-2-fluorophenoxy)-3-methylpentane-1-sulfonyl chloride is sourced from PubChem (CID 107668944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).