2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile

C12H14FNO3S — CID 106735277

IUPAC2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile
SMILESCCCS(=O)(=O)CCOc1ccc(C#N)c(F)c1
InChIInChI=1S/C12H14FNO3S/c1-2-6-18(15,16)7-5-17-11-4-3-10(9-14)12(13)8-11/h3-4,8H,2,5-7H2,1H3
InChIKeyWUATYZNVNHTUCR-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.90
Rot. Bonds6

About 2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile

2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile (PubChem CID 106735277) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile
PubChem CID106735277
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile
SMILESCCCS(=O)(=O)CCOc1ccc(C#N)c(F)c1
InChIInChI=1S/C12H14FNO3S/c1-2-6-18(15,16)7-5-17-11-4-3-10(9-14)12(13)8-11/h3-4,8H,2,5-7H2,1H3
InChIKeyWUATYZNVNHTUCR-UHFFFAOYSA-N
XLogP1.90
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
CID 107675513
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010
2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235
1-bromo-4-(2-ethylsulfonylethoxy)-2-fluorobenzene
CID 65202505
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058
1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726492
1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726467
1,2-difluoro-4-(2-prop-2-ynylsulfonylethoxy)benzene
CID 82369151
(NE)-N-[1-[4-(2-propylsulfonylethoxy)phenyl]ethylidene]hydroxylamine
CID 106725509
[4-propoxy-2-(2-propylsulfonylethoxy)phenyl]methanol
CID 106726141
1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene
CID 106726532

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile?
The IUPAC name of 2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile (CID 106735277) is 2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile is CCCS(=O)(=O)CCOc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile?
The InChIKey is WUATYZNVNHTUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-2-6-18(15,16)7-5-17-11-4-3-10(9-14)12(13)8-11/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile?
2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile has a molecular weight of 271.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-propylsulfonylethoxy)benzonitrile is sourced from PubChem (CID 106735277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).