1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene

C16H23FO3S — CID 159986554

IUPAC1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene
SMILESCC/C(=C/F)COc1ccc(S(=O)(=O)CC(C)(C)C)cc1
InChIInChI=1S/C16H23FO3S/c1-5-13(10-17)11-20-14-6-8-15(9-7-14)21(18,19)12-16(2,3)4/h6-10H,5,11-12H2,1-4H3/b13-10-
InChIKeyVAZHILAYQIZGOW-RAXLEYEMSA-N
MW314.42 g/mol
LogP4.15
Rot. Bonds6

About 1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene

1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene (PubChem CID 159986554) has the molecular formula C16H23FO3S and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene
PubChem CID159986554
Molecular FormulaC16H23FO3S
Molecular Weight314.42 g/mol
Exact Mass314.14
IUPAC Name1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene
SMILESCC/C(=C/F)COc1ccc(S(=O)(=O)CC(C)(C)C)cc1
InChIInChI=1S/C16H23FO3S/c1-5-13(10-17)11-20-14-6-8-15(9-7-14)21(18,19)12-16(2,3)4/h6-10H,5,11-12H2,1-4H3/b13-10-
InChIKeyVAZHILAYQIZGOW-RAXLEYEMSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2Z)-2-(fluoromethylidene)butoxy]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 122497218
1-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]propan-1-one
CID 158571654
N-ethyl-4-[(2Z)-2-(fluoromethylidene)butoxy]-N-methylbenzamide;1-[(2Z)-2-(fluoromethylidene)butoxy]-4-(2-methylpropylsulfonyl)benzene;1-[(2E)-2-(fluoromethylidene)butoxy]-4-(2-methylpropylsulfonyl)benzene;1-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-3,3-dimethylbutan-1-one;1-[(2Z)-2-(fluoromethylidene)butoxy]-4-propylsulfonylbenzene
CID 158190410
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
CID 118117304
tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate
CID 161410788
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
CID 118117193
tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 157271912
tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 160803357
N-tert-butyl-5-[(2E)-2-(fluoromethylidene)butoxy]pyridine-2-carboxamide
CID 159419183
4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 161288716
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
[2-[[4-(tert-butylcarbamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]azanium
CID 148846324

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene?
The IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene (CID 159986554) is 1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene?
The canonical SMILES for 1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene is CC/C(=C/F)COc1ccc(S(=O)(=O)CC(C)(C)C)cc1.
What is the InChIKey of 1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene?
The InChIKey is VAZHILAYQIZGOW-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H23FO3S/c1-5-13(10-17)11-20-14-6-8-15(9-7-14)21(18,19)12-16(2,3)4/h6-10H,5,11-12H2,1-4H3/b13-10-.
What are the key properties of 1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene?
1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene has a molecular weight of 314.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene is sourced from PubChem (CID 159986554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).