1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene

C14H21FO2S — CID 58182237

IUPAC1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene
SMILESCc1cc(F)cc(S(=O)(=O)CCC(C)(C)C)c1C
InChIInChI=1S/C14H21FO2S/c1-10-8-12(15)9-13(11(10)2)18(16,17)7-6-14(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyCGINUGBRYYHFON-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.65
Rot. Bonds3

About 1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene

1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene (PubChem CID 58182237) has the molecular formula C14H21FO2S and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene
PubChem CID58182237
Molecular FormulaC14H21FO2S
Molecular Weight272.38 g/mol
Exact Mass272.12
IUPAC Name1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene
SMILESCc1cc(F)cc(S(=O)(=O)CCC(C)(C)C)c1C
InChIInChI=1S/C14H21FO2S/c1-10-8-12(15)9-13(11(10)2)18(16,17)7-6-14(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyCGINUGBRYYHFON-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene?
The IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene (CID 58182237) is 1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene.
What is the SMILES notation for 1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene?
The canonical SMILES for 1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene is Cc1cc(F)cc(S(=O)(=O)CCC(C)(C)C)c1C.
What is the InChIKey of 1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene?
The InChIKey is CGINUGBRYYHFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2S/c1-10-8-12(15)9-13(11(10)2)18(16,17)7-6-14(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene?
1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene has a molecular weight of 272.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutylsulfonyl)-5-fluoro-2,3-dimethylbenzene is sourced from PubChem (CID 58182237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).