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

C15H12FNO2S — CID 46738231

IUPAC1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+]C(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12FNO2S/c1-11-7-9-12(10-8-11)20(18,19)15(17-2)13-5-3-4-6-14(13)16/h3-10,15H,1H3
InChIKeyLQZNUAYEVVHGQW-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.53
Rot. Bonds3

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

1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene (PubChem CID 46738231) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
PubChem CID46738231
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+]C(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12FNO2S/c1-11-7-9-12(10-8-11)20(18,19)15(17-2)13-5-3-4-6-14(13)16/h3-10,15H,1H3
InChIKeyLQZNUAYEVVHGQW-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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

1-(1-Isocyanoethanesulfonyl)-4-methylbenzene
CID 11052885
1-[4-(Ethylsulfonyl)phenyl]methanamine
CID 17966626
N-[2-(4-fluorophenyl)sulfonylethyl]-N-methyl-2-phenylethanamine
CID 44211160
4-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
CID 44211161
a-Tosyl-(4-fluorobenzyl) isocyanide
CID 10827289
a-Tosylbenzyl isocyanide
CID 10967613
2-Chloro-1-fluoro-4-(isocyano(tosyl)methyl)benzene
CID 23076687
N,N-dimethyl-1-(4-methylsulfonylphenyl)methanamine
CID 71133485
3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 44211159
2-(4-Fluorophenyl)-2-[(4-methylbenzene)sulfonyl]acetonitrile
CID 50998458
1-(1-Isocyano-2-phenylethanesulfonyl)-4-methylbenzene
CID 15274276
1-((1-Isocyanobutyl)sulfonyl)-4-methylbenzene
CID 18960823

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The IUPAC name of 1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene (CID 46738231) is 1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.
What is the SMILES notation for 1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The canonical SMILES for 1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene is [C-]#[N+]C(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The InChIKey is LQZNUAYEVVHGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c1-11-7-9-12(10-8-11)20(18,19)15(17-2)13-5-3-4-6-14(13)16/h3-10,15H,1H3.
What are the key properties of 1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene has a molecular weight of 289.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene is sourced from PubChem (CID 46738231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).