4-[benzenesulfonyl(fluoro)methyl]benzonitrile

C14H10FNO2S — CID 134952465

IUPAC4-[benzenesulfonyl(fluoro)methyl]benzonitrile
SMILESN#Cc1ccc(C(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H10FNO2S/c15-14(12-8-6-11(10-16)7-9-12)19(17,18)13-4-2-1-3-5-13/h1-9,14H
InChIKeyWCOOUCVHEBRSEM-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.00
Rot. Bonds3

About 4-[benzenesulfonyl(fluoro)methyl]benzonitrile

4-[benzenesulfonyl(fluoro)methyl]benzonitrile (PubChem CID 134952465) has the molecular formula C14H10FNO2S and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[benzenesulfonyl(fluoro)methyl]benzonitrile.

Molecular Properties

Compound Name4-[benzenesulfonyl(fluoro)methyl]benzonitrile
PubChem CID134952465
Molecular FormulaC14H10FNO2S
Molecular Weight275.30 g/mol
Exact Mass275.04
IUPAC Name4-[benzenesulfonyl(fluoro)methyl]benzonitrile
SMILESN#Cc1ccc(C(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H10FNO2S/c15-14(12-8-6-11(10-16)7-9-12)19(17,18)13-4-2-1-3-5-13/h1-9,14H
InChIKeyWCOOUCVHEBRSEM-UHFFFAOYSA-N
XLogP3.00
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Phenyl trans-Styryl Sulfone
CID 736143
Tosylacetonitrile
CID 79776
4-(Methylsulfonyl)benzonitrile
CID 519981
3-((4-Methylphenyl)sulfonyl)-2-propenenitrile
CID 2301
Tocris-1744
CID 6604905
4-(Benzenesulfonylmethyl)benzonitrile
CID 9548464
(Z)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 1669174
4,4'-Sulfonylbis(benzonitrile)
CID 22963
4-(Trifluoromethylsulphonyl)benzonitrile
CID 2777824
4-[(4-Fluorophenyl)methylsulfanyl]benzonitrile
CID 71457606

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(fluoro)methyl]benzonitrile?
The IUPAC name of 4-[benzenesulfonyl(fluoro)methyl]benzonitrile (CID 134952465) is 4-[benzenesulfonyl(fluoro)methyl]benzonitrile.
What is the SMILES notation for 4-[benzenesulfonyl(fluoro)methyl]benzonitrile?
The canonical SMILES for 4-[benzenesulfonyl(fluoro)methyl]benzonitrile is N#Cc1ccc(C(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[benzenesulfonyl(fluoro)methyl]benzonitrile?
The InChIKey is WCOOUCVHEBRSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO2S/c15-14(12-8-6-11(10-16)7-9-12)19(17,18)13-4-2-1-3-5-13/h1-9,14H.
What are the key properties of 4-[benzenesulfonyl(fluoro)methyl]benzonitrile?
4-[benzenesulfonyl(fluoro)methyl]benzonitrile has a molecular weight of 275.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(fluoro)methyl]benzonitrile is sourced from PubChem (CID 134952465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).