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

C15H12ClNO2S — CID 97291138

IUPAC1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+][C@@H](c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12ClNO2S/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/t15-/m1/s1
InChIKeyOJTNCTIKOLHDLT-OAHLLOKOSA-N
MW305.79 g/mol
LogP4.04
Rot. Bonds3

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

1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene (PubChem CID 97291138) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
PubChem CID97291138
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+][C@@H](c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12ClNO2S/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/t15-/m1/s1
InChIKeyOJTNCTIKOLHDLT-OAHLLOKOSA-N
XLogP4.04
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 54.04
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-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
CID 97291162
1-chloro-2-[(4-methylphenyl)sulfonyl-nitrosomethyl]benzene
CID 54519335
1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 98043289
1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 46738240
2-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylethanamine
CID 16642213
2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 23076687
1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene
CID 87616052
1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 87616158
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 131742786
3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine
CID 52987637
1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 99643688
1-bromo-2-[1-(4-methylphenyl)sulfonylethyl]benzene
CID 10903898

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The IUPAC name of 1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene (CID 97291138) is 1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene.
What is the SMILES notation for 1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The canonical SMILES for 1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene is [C-]#[N+][C@@H](c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The InChIKey is OJTNCTIKOLHDLT-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H12ClNO2S/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/t15-/m1/s1.
What are the key properties of 1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene has a molecular weight of 305.79 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene is sourced from PubChem (CID 97291138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).