2-tert-butyl-4-fluoro-1-methylsulfonylbenzene

C11H15FO2S — CID 129167909

IUPAC2-tert-butyl-4-fluoro-1-methylsulfonylbenzene
SMILESCC(C)(C)c1cc(F)ccc1S(C)(=O)=O
InChIInChI=1S/C11H15FO2S/c1-11(2,3)9-7-8(12)5-6-10(9)15(4,13)14/h5-7H,1-4H3
InChIKeyXOPOEQGWUZETBH-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.53
Rot. Bonds1

About 2-tert-butyl-4-fluoro-1-methylsulfonylbenzene

2-tert-butyl-4-fluoro-1-methylsulfonylbenzene (PubChem CID 129167909) has the molecular formula C11H15FO2S and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-tert-butyl-4-fluoro-1-methylsulfonylbenzene.

Molecular Properties

Compound Name2-tert-butyl-4-fluoro-1-methylsulfonylbenzene
PubChem CID129167909
Molecular FormulaC11H15FO2S
Molecular Weight230.30 g/mol
Exact Mass230.08
IUPAC Name2-tert-butyl-4-fluoro-1-methylsulfonylbenzene
SMILESCC(C)(C)c1cc(F)ccc1S(C)(=O)=O
InChIInChI=1S/C11H15FO2S/c1-11(2,3)9-7-8(12)5-6-10(9)15(4,13)14/h5-7H,1-4H3
InChIKeyXOPOEQGWUZETBH-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
5-fluoro-2-methylsulfonylaniline
CID 22567345
4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene
CID 90395536
N-(2-tert-butyl-5-fluorophenyl)-N-methylmethanesulfonamide
CID 171399333
4-fluoro-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 165446474
(5-fluoro-2-methylsulfonylphenyl)methanamine;hydrochloride
CID 66877132
1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene
CID 58836824
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
2-bromo-1-(5-fluoro-2-methylsulfonylphenyl)ethanone
CID 99770937
bis(2,5-difluorophenyl)methanedisulfonic acid
CID 90187825
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-fluoro-1-methylsulfonylbenzene?
The IUPAC name of 2-tert-butyl-4-fluoro-1-methylsulfonylbenzene (CID 129167909) is 2-tert-butyl-4-fluoro-1-methylsulfonylbenzene.
What is the SMILES notation for 2-tert-butyl-4-fluoro-1-methylsulfonylbenzene?
The canonical SMILES for 2-tert-butyl-4-fluoro-1-methylsulfonylbenzene is CC(C)(C)c1cc(F)ccc1S(C)(=O)=O.
What is the InChIKey of 2-tert-butyl-4-fluoro-1-methylsulfonylbenzene?
The InChIKey is XOPOEQGWUZETBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO2S/c1-11(2,3)9-7-8(12)5-6-10(9)15(4,13)14/h5-7H,1-4H3.
What are the key properties of 2-tert-butyl-4-fluoro-1-methylsulfonylbenzene?
2-tert-butyl-4-fluoro-1-methylsulfonylbenzene has a molecular weight of 230.30 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-fluoro-1-methylsulfonylbenzene is sourced from PubChem (CID 129167909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).