1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene

C15H13NO2S — CID 10967613

IUPAC1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H13NO2S/c1-12-8-10-14(11-9-12)19(17,18)15(16-2)13-6-4-3-5-7-13/h3-11,15H,1H3
InChIKeyKIJCBVOPJSHLBI-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.39
Rot. Bonds3

About 1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene

1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene (PubChem CID 10967613) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene
PubChem CID10967613
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H13NO2S/c1-12-8-10-14(11-9-12)19(17,18)15(16-2)13-6-4-3-5-7-13/h3-11,15H,1H3
InChIKeyKIJCBVOPJSHLBI-UHFFFAOYSA-N
XLogP3.39
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.39
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

Tosylmethyl isocyanide
CID 161915
4-Methylsulfonylbenzylamine
CID 57421
Phenyl-N,N-bis(tosylmethyl)methanamine
CID 3787955
N,N-bis(tosylmethyl)hexan-1-amine
CID 3747253
(4-Methylsulfonylphenyl)methylazanium;chloride
CID 57420
1-(1-Isocyanoethanesulfonyl)-4-methylbenzene
CID 11052885
1-[4-(Ethylsulfonyl)phenyl]methanamine
CID 17966626
Alpha-nitrobenzyl phenyl sulfone
CID 580485
4-Methylsulfonylbenzylamine hydrochloride
CID 2729269
a-Tosyl-(4-fluorobenzyl) isocyanide
CID 10827289
N-methyl-4-(methylsulfonyl)benzenemethanamine
CID 22386825
1-Fluoro-2-(isocyano(tosyl)methyl)benzene
CID 46738231

Frequently Asked Questions

What is the IUPAC name of 1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene (CID 10967613) is 1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene is [C-]#[N+]C(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene?
The InChIKey is KIJCBVOPJSHLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-12-8-10-14(11-9-12)19(17,18)15(16-2)13-6-4-3-5-7-13/h3-11,15H,1H3.
What are the key properties of 1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene?
1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene has a molecular weight of 271.34 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[isocyano(phenyl)methyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 10967613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).