1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one

C14H19FO3S — CID 157303693

IUPAC1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one
SMILESCC(C)CCCC(=O)CS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C14H19FO3S/c1-11(2)5-3-7-13(16)10-19(17,18)14-8-4-6-12(15)9-14/h4,6,8-9,11H,3,5,7,10H2,1-2H3
InChIKeyBCEVBUPFSOLQTQ-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.99
Rot. Bonds7

About 1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one

1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one (PubChem CID 157303693) has the molecular formula C14H19FO3S and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one
PubChem CID157303693
Molecular FormulaC14H19FO3S
Molecular Weight286.37 g/mol
Exact Mass286.10
IUPAC Name1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one
SMILESCC(C)CCCC(=O)CS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C14H19FO3S/c1-11(2)5-3-7-13(16)10-19(17,18)14-8-4-6-12(15)9-14/h4,6,8-9,11H,3,5,7,10H2,1-2H3
InChIKeyBCEVBUPFSOLQTQ-UHFFFAOYSA-N
XLogP2.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one (CID 157303693) is 1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one is CC(C)CCCC(=O)CS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one?
The InChIKey is BCEVBUPFSOLQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3S/c1-11(2)5-3-7-13(16)10-19(17,18)14-8-4-6-12(15)9-14/h4,6,8-9,11H,3,5,7,10H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one?
1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one has a molecular weight of 286.37 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-6-methylheptan-2-one is sourced from PubChem (CID 157303693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).