1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene

C16H14ClNO2S — CID 66524026

IUPAC1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14ClNO2S/c1-12-3-9-15(10-4-12)21(19,20)16(18-2)11-13-5-7-14(17)8-6-13/h3-10,16H,11H2,1H3
InChIKeyCXMCCYDSIRLPHS-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.91
Rot. Bonds4

About 1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene

1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene (PubChem CID 66524026) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene
PubChem CID66524026
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14ClNO2S/c1-12-3-9-15(10-4-12)21(19,20)16(18-2)11-13-5-7-14(17)8-6-13/h3-10,16H,11H2,1H3
InChIKeyCXMCCYDSIRLPHS-UHFFFAOYSA-N
XLogP3.91
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.91
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-[2-(4-fluorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene
CID 66524008
4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene
CID 71773573
1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 98043289
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
1-(4-chlorophenyl)-3-(4-methylphenyl)propan-2-ol
CID 60798023
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 87616158
2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 23076687
1-chloro-4-[3-(4-methylphenyl)-2-phenylpropyl]benzene
CID 91287342
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
2-(4-chlorophenyl)-1-(4-methylphenyl)ethanol
CID 60798981
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene (CID 66524026) is 1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene is [C-]#[N+]C(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene?
The InChIKey is CXMCCYDSIRLPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-12-3-9-15(10-4-12)21(19,20)16(18-2)11-13-5-7-14(17)8-6-13/h3-10,16H,11H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene?
1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene has a molecular weight of 319.81 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 66524026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).