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

C15H11Br2NO2S — CID 99643688

IUPAC1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+][C@@H](c1ccc(Br)c(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H11Br2NO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)11-5-8-13(16)14(17)9-11/h3-9,15H,1H3/t15-/m1/s1
InChIKeyIOZWLLBEPSQIMR-OAHLLOKOSA-N
MW429.13 g/mol
LogP4.91
Rot. Bonds3

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

1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene (PubChem CID 99643688) has the molecular formula C15H11Br2NO2S and a molecular weight of 429.13 g/mol. Its IUPAC name is 1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene.

Molecular Properties

Compound Name1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
PubChem CID99643688
Molecular FormulaC15H11Br2NO2S
Molecular Weight429.13 g/mol
Exact Mass426.89
IUPAC Name1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+][C@@H](c1ccc(Br)c(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H11Br2NO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)11-5-8-13(16)14(17)9-11/h3-9,15H,1H3/t15-/m1/s1
InChIKeyIOZWLLBEPSQIMR-OAHLLOKOSA-N
XLogP4.91
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The IUPAC name of 1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene (CID 99643688) is 1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene.
What is the SMILES notation for 1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The canonical SMILES for 1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene is [C-]#[N+][C@@H](c1ccc(Br)c(Br)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The InChIKey is IOZWLLBEPSQIMR-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H11Br2NO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)11-5-8-13(16)14(17)9-11/h3-9,15H,1H3/t15-/m1/s1.
What are the key properties of 1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene has a molecular weight of 429.13 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene is sourced from PubChem (CID 99643688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).