4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene

C14H21FO2S — CID 90395536

IUPAC4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene
SMILESCC(C)(C)C(C)(C)c1ccc(F)cc1S(C)(=O)=O
InChIInChI=1S/C14H21FO2S/c1-13(2,3)14(4,5)11-8-7-10(15)9-12(11)18(6,16)17/h7-9H,1-6H3
InChIKeySSHSWGNAIQHBSO-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.55
Rot. Bonds2

About 4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene

4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene (PubChem CID 90395536) has the molecular formula C14H21FO2S and a molecular weight of 272.38 g/mol. Its IUPAC name is 4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene.

Molecular Properties

Compound Name4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene
PubChem CID90395536
Molecular FormulaC14H21FO2S
Molecular Weight272.38 g/mol
Exact Mass272.12
IUPAC Name4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene
SMILESCC(C)(C)C(C)(C)c1ccc(F)cc1S(C)(=O)=O
InChIInChI=1S/C14H21FO2S/c1-13(2,3)14(4,5)11-8-7-10(15)9-12(11)18(6,16)17/h7-9H,1-6H3
InChIKeySSHSWGNAIQHBSO-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene?
The IUPAC name of 4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene (CID 90395536) is 4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene.
What is the SMILES notation for 4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene?
The canonical SMILES for 4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene is CC(C)(C)C(C)(C)c1ccc(F)cc1S(C)(=O)=O.
What is the InChIKey of 4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene?
The InChIKey is SSHSWGNAIQHBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2S/c1-13(2,3)14(4,5)11-8-7-10(15)9-12(11)18(6,16)17/h7-9H,1-6H3.
What are the key properties of 4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene?
4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene has a molecular weight of 272.38 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylsulfonyl-1-(2,3,3-trimethylbutan-2-yl)benzene is sourced from PubChem (CID 90395536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).