4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile

C12H12FNO3S — CID 43519312

IUPAC4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C12H12FNO3S/c13-10-1-3-11(4-2-10)18(15,16)12(9-14)5-7-17-8-6-12/h1-4H,5-8H2
InChIKeyCOQSAGWJOYNKNR-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.67
Rot. Bonds2

About 4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile

4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile (PubChem CID 43519312) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile
PubChem CID43519312
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C12H12FNO3S/c13-10-1-3-11(4-2-10)18(15,16)12(9-14)5-7-17-8-6-12/h1-4H,5-8H2
InChIKeyCOQSAGWJOYNKNR-UHFFFAOYSA-N
XLogP1.67
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Phenylsulfanyl)oxane-4-carbonitrile
CID 65142137
4-[(2-Fluorobenzenesulfonyl)methyl]oxane
CID 64417454
4-(4-Fluorophenyl)sulfonyloxane
CID 64718177
4-ethyl-4-(3-(trifluoromethyl)-phenyl-sulfonyl)tetrahydro-2H-pyran-2-carbonitrile
CID 118434249
4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carbonitrile
CID 118434458
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile
CID 156684467
2-(4-Fluorophenyl)sulfonyloxane
CID 156693905
3-(Benzenesulfonyl)-2-ethenyloxane-3-carbonitrile
CID 15437500
2-(Benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile
CID 15437506
1-(4-Fluorophenyl)sulfonylcyclopentane-1-carbonitrile
CID 43519309
1-(4-Fluorophenyl)sulfonylcyclobutane-1-carbonitrile
CID 43519310
1-(4-Fluorobenzenesulfonyl)cyclohexane-1-carbonitrile
CID 43519314

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile (CID 43519312) is 4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile is N#CC1(S(=O)(=O)c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile?
The InChIKey is COQSAGWJOYNKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c13-10-1-3-11(4-2-10)18(15,16)12(9-14)5-7-17-8-6-12/h1-4H,5-8H2.
What are the key properties of 4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile?
4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyloxane-4-carbonitrile is sourced from PubChem (CID 43519312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).