2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene

C15H11ClFNO2S — CID 23076687

IUPAC2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+]C(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H11ClFNO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)11-5-8-14(17)13(16)9-11/h3-9,15H,1H3
InChIKeyPNGFVGCVQLNGOY-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.18
Rot. Bonds3

About 2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene

2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene (PubChem CID 23076687) has the molecular formula C15H11ClFNO2S and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
PubChem CID23076687
Molecular FormulaC15H11ClFNO2S
Molecular Weight323.78 g/mol
Exact Mass323.02
IUPAC Name2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+]C(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H11ClFNO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)11-5-8-14(17)13(16)9-11/h3-9,15H,1H3
InChIKeyPNGFVGCVQLNGOY-UHFFFAOYSA-N
XLogP4.18
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

a-Tosyl-(4-fluorobenzyl) isocyanide
CID 10827289
1-Fluoro-2-(isocyano(tosyl)methyl)benzene
CID 46738231
a-Tosylbenzyl isocyanide
CID 10967613
N-((3-Chloro-4-fluorophenyl)(tosyl)methyl)formamide
CID 122510835
a-Tosyl-(4-chlorobenzyl) isocyanide
CID 45036844
4-Tosyl-(4-fluorphenyl)-methylisonitrile
CID 584235
N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 3348050
alpha-(Toluenesulfonyl)-4-fluoro-benzylisonitrile
CID 11140792
1-Fluoro-3-(isocyano(tosyl)methyl)benzene
CID 17807805
1,2-Difluoro-4-(isocyano(tosyl)methyl)benzene
CID 21922684
1,4-Difluoro-2-(isocyano(tosyl)methyl)benzene
CID 22170180
2,4-Difluoro-1-(isocyano(tosyl)methyl)benzene
CID 22236873

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene (CID 23076687) is 2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene is [C-]#[N+]C(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The InChIKey is PNGFVGCVQLNGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)11-5-8-14(17)13(16)9-11/h3-9,15H,1H3.
What are the key properties of 2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene has a molecular weight of 323.78 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene is sourced from PubChem (CID 23076687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).