1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene

C15H12ClNO2S — CID 98043289

IUPAC1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+][C@@H](c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12ClNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3/t15-/m1/s1
InChIKeyOPRPWPBVEQTKNY-OAHLLOKOSA-N
MW305.79 g/mol
LogP4.04
Rot. Bonds3

About 1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene

1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene (PubChem CID 98043289) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
PubChem CID98043289
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+][C@@H](c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12ClNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3/t15-/m1/s1
InChIKeyOPRPWPBVEQTKNY-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

2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 23076687
1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 46738240
1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 87616158
1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 99643688
1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene
CID 140743576
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 131742786
1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 97291138
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene
CID 66524026
3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine
CID 52987637
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
[(4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]-methylidyneazanium
CID 22901544

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene (CID 98043289) is 1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene is [C-]#[N+][C@@H](c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene?
The InChIKey is OPRPWPBVEQTKNY-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3/t15-/m1/s1.
What are the key properties of 1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene?
1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene 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-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 98043289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).