4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile

C12H11F2NO3S — CID 43519446

IUPAC4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccc(F)c(F)c2)CCOCC1
InChIInChI=1S/C12H11F2NO3S/c13-10-2-1-9(7-11(10)14)19(16,17)12(8-15)3-5-18-6-4-12/h1-2,7H,3-6H2
InChIKeyKHLSDNFGUHUGEF-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.81
Rot. Bonds2

About 4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile

4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile (PubChem CID 43519446) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile
PubChem CID43519446
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccc(F)c(F)c2)CCOCC1
InChIInChI=1S/C12H11F2NO3S/c13-10-2-1-9(7-11(10)14)19(16,17)12(8-15)3-5-18-6-4-12/h1-2,7H,3-6H2
InChIKeyKHLSDNFGUHUGEF-UHFFFAOYSA-N
XLogP1.81
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.81
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
2-Methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
CID 153968413
2-(4-Fluorophenyl)sulfonyloxane
CID 156693905
3-(Benzenesulfonyl)-2-ethenyloxane-3-carbonitrile
CID 15437500
2-(Benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile
CID 15437506
4-(4-Fluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519312
1-(4-Fluorobenzenesulfonyl)cyclohexane-1-carbonitrile
CID 43519314
4-(2-Fluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519340

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile?
The IUPAC name of 4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile (CID 43519446) is 4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile.
What is the SMILES notation for 4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile?
The canonical SMILES for 4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile is N#CC1(S(=O)(=O)c2ccc(F)c(F)c2)CCOCC1.
What is the InChIKey of 4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile?
The InChIKey is KHLSDNFGUHUGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c13-10-2-1-9(7-11(10)14)19(16,17)12(8-15)3-5-18-6-4-12/h1-2,7H,3-6H2.
What are the key properties of 4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile?
4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile has a molecular weight of 287.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)sulfonyloxane-4-carbonitrile is sourced from PubChem (CID 43519446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).