1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene

C12H17FO2S — CID 67852588

IUPAC1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCC(C)(C)F)cc1
InChIInChI=1S/C12H17FO2S/c1-10-4-6-11(7-5-10)16(14,15)9-8-12(2,3)13/h4-7H,8-9H2,1-3H3
InChIKeySXNDGUVFVZPREY-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.91
Rot. Bonds4

About 1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene

1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene (PubChem CID 67852588) has the molecular formula C12H17FO2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene
PubChem CID67852588
Molecular FormulaC12H17FO2S
Molecular Weight244.33 g/mol
Exact Mass244.09
IUPAC Name1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCC(C)(C)F)cc1
InChIInChI=1S/C12H17FO2S/c1-10-4-6-11(7-5-10)16(14,15)9-8-12(2,3)13/h4-7H,8-9H2,1-3H3
InChIKeySXNDGUVFVZPREY-UHFFFAOYSA-N
XLogP2.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene?
The IUPAC name of 1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene (CID 67852588) is 1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene?
The canonical SMILES for 1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)CCC(C)(C)F)cc1.
What is the InChIKey of 1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene?
The InChIKey is SXNDGUVFVZPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2S/c1-10-4-6-11(7-5-10)16(14,15)9-8-12(2,3)13/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene?
1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene has a molecular weight of 244.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3-methylbutyl)sulfonyl-4-methylbenzene is sourced from PubChem (CID 67852588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).