1-(1-fluoropentylsulfonyl)-4-methylbenzene

C12H17FO2S — CID 121006751

IUPAC1-(1-fluoropentylsulfonyl)-4-methylbenzene
SMILESCCCCC(F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17FO2S/c1-3-4-5-12(13)16(14,15)11-8-6-10(2)7-9-11/h6-9,12H,3-5H2,1-2H3
InChIKeyNWDWDQHYXACWQX-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.25
Rot. Bonds5

About 1-(1-fluoropentylsulfonyl)-4-methylbenzene

1-(1-fluoropentylsulfonyl)-4-methylbenzene (PubChem CID 121006751) has the molecular formula C12H17FO2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(1-fluoropentylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-fluoropentylsulfonyl)-4-methylbenzene
PubChem CID121006751
Molecular FormulaC12H17FO2S
Molecular Weight244.33 g/mol
Exact Mass244.09
IUPAC Name1-(1-fluoropentylsulfonyl)-4-methylbenzene
SMILESCCCCC(F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17FO2S/c1-3-4-5-12(13)16(14,15)11-8-6-10(2)7-9-11/h6-9,12H,3-5H2,1-2H3
InChIKeyNWDWDQHYXACWQX-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoropentylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(1-fluoropentylsulfonyl)-4-methylbenzene (CID 121006751) is 1-(1-fluoropentylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-fluoropentylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(1-fluoropentylsulfonyl)-4-methylbenzene is CCCCC(F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(1-fluoropentylsulfonyl)-4-methylbenzene?
The InChIKey is NWDWDQHYXACWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2S/c1-3-4-5-12(13)16(14,15)11-8-6-10(2)7-9-11/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 1-(1-fluoropentylsulfonyl)-4-methylbenzene?
1-(1-fluoropentylsulfonyl)-4-methylbenzene has a molecular weight of 244.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoropentylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 121006751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).