1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene

C15H12FNO2S — CID 54327305

IUPAC1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(F)(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12FNO2S/c1-12-8-10-14(11-9-12)20(18,19)15(16,17-2)13-6-4-3-5-7-13/h3-11H,1H3
InChIKeySVVYBVRVQKGCLR-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.47
Rot. Bonds3

About 1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene

1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene (PubChem CID 54327305) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene
PubChem CID54327305
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(F)(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12FNO2S/c1-12-8-10-14(11-9-12)20(18,19)15(16,17-2)13-6-4-3-5-7-13/h3-11H,1H3
InChIKeySVVYBVRVQKGCLR-UHFFFAOYSA-N
XLogP3.47
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene
CID 22216449
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
tris(4-methylphenyl)-phenyl-λ4-sulfane
CID 70223944
[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
CID 87354246
ethane;trifluoromethylsulfonylbenzene
CID 144556552
1-isocyanosulfonyl-4-methylbenzene
CID 11788634
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 134997728

Frequently Asked Questions

What is the IUPAC name of 1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene?
The IUPAC name of 1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene (CID 54327305) is 1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene?
The canonical SMILES for 1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene is [C-]#[N+]C(F)(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene?
The InChIKey is SVVYBVRVQKGCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c1-12-8-10-14(11-9-12)20(18,19)15(16,17-2)13-6-4-3-5-7-13/h3-11H,1H3.
What are the key properties of 1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene?
1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene has a molecular weight of 289.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene is sourced from PubChem (CID 54327305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).