1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene

C15H11F2NO2S — CID 22170180

IUPAC1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+]C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H11F2NO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)13-9-11(16)5-8-14(13)17/h3-9,15H,1H3
InChIKeySYHMCIYCFACHBI-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.67
Rot. Bonds3

About 1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene

1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene (PubChem CID 22170180) has the molecular formula C15H11F2NO2S and a molecular weight of 307.32 g/mol. Its IUPAC name is 1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
PubChem CID22170180
Molecular FormulaC15H11F2NO2S
Molecular Weight307.32 g/mol
Exact Mass307.05
IUPAC Name1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+]C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H11F2NO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)13-9-11(16)5-8-14(13)17/h3-9,15H,1H3
InChIKeySYHMCIYCFACHBI-UHFFFAOYSA-N
XLogP3.67
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The IUPAC name of 1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene (CID 22170180) is 1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.
What is the SMILES notation for 1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The canonical SMILES for 1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene is [C-]#[N+]C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The InChIKey is SYHMCIYCFACHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)13-9-11(16)5-8-14(13)17/h3-9,15H,1H3.
What are the key properties of 1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene has a molecular weight of 307.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene is sourced from PubChem (CID 22170180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).