4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene

C11H15FO3S — CID 154972460

IUPAC4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene
SMILESCCC(C)S(=O)(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C11H15FO3S/c1-4-8(2)16(13,14)9-5-6-10(12)11(7-9)15-3/h5-8H,4H2,1-3H3
InChIKeyWTGXGMFVNFHHKM-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.41
Rot. Bonds4

About 4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene

4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene (PubChem CID 154972460) has the molecular formula C11H15FO3S and a molecular weight of 246.30 g/mol. Its IUPAC name is 4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene
PubChem CID154972460
Molecular FormulaC11H15FO3S
Molecular Weight246.30 g/mol
Exact Mass246.07
IUPAC Name4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene
SMILESCCC(C)S(=O)(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C11H15FO3S/c1-4-8(2)16(13,14)9-5-6-10(12)11(7-9)15-3/h5-8H,4H2,1-3H3
InChIKeyWTGXGMFVNFHHKM-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene?
The IUPAC name of 4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene (CID 154972460) is 4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene.
What is the SMILES notation for 4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene?
The canonical SMILES for 4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene is CCC(C)S(=O)(=O)c1ccc(F)c(OC)c1.
What is the InChIKey of 4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene?
The InChIKey is WTGXGMFVNFHHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO3S/c1-4-8(2)16(13,14)9-5-6-10(12)11(7-9)15-3/h5-8H,4H2,1-3H3.
What are the key properties of 4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene?
4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene has a molecular weight of 246.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene is sourced from PubChem (CID 154972460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).