1-isocyano-2-(4-methylsulfonylphenyl)benzene

C14H11NO2S — CID 165176438

IUPAC1-isocyano-2-(4-methylsulfonylphenyl)benzene
SMILES[C-]#[N+]c1ccccc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H11NO2S/c1-15-14-6-4-3-5-13(14)11-7-9-12(10-8-11)18(2,16)17/h3-10H,2H3
InChIKeyMYNYSQSEVDJMBV-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.31
Rot. Bonds2

About 1-isocyano-2-(4-methylsulfonylphenyl)benzene

1-isocyano-2-(4-methylsulfonylphenyl)benzene (PubChem CID 165176438) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-isocyano-2-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-isocyano-2-(4-methylsulfonylphenyl)benzene
PubChem CID165176438
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name1-isocyano-2-(4-methylsulfonylphenyl)benzene
SMILES[C-]#[N+]c1ccccc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H11NO2S/c1-15-14-6-4-3-5-13(14)11-7-9-12(10-8-11)18(2,16)17/h3-10H,2H3
InChIKeyMYNYSQSEVDJMBV-UHFFFAOYSA-N
XLogP3.31
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-isocyano-2-(4-methylsulfonylphenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 23451389
2-chloro-1,3-difluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451001
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451159
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451274
2-(4-methylsulfonylphenyl)-3-phenyl-1H-pyrrole
CID 57260118
4-(4-methylsulfonylphenyl)naphthalene-1-carbaldehyde
CID 171127399
4-[2-(4-methylphenyl)phenyl]benzenesulfonamide
CID 23451018
2-[2-(4-methylsulfonylphenyl)phenyl]-1H-indole
CID 70342342
4-(4-methylsulfonylphenyl)-1H-indole
CID 50973001
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
1-isocyano-2-(3-methylphenyl)benzene
CID 165176431

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 1-isocyano-2-(4-methylsulfonylphenyl)benzene (CID 165176438) is 1-isocyano-2-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-isocyano-2-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-isocyano-2-(4-methylsulfonylphenyl)benzene is [C-]#[N+]c1ccccc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-isocyano-2-(4-methylsulfonylphenyl)benzene?
The InChIKey is MYNYSQSEVDJMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-15-14-6-4-3-5-13(14)11-7-9-12(10-8-11)18(2,16)17/h3-10H,2H3.
What are the key properties of 1-isocyano-2-(4-methylsulfonylphenyl)benzene?
1-isocyano-2-(4-methylsulfonylphenyl)benzene has a molecular weight of 257.31 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 165176438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).