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

C15H11Cl2NO2S — CID 46738240

IUPAC1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+]C(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H11Cl2NO2S/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
InChIKeyKNIKDPRISVIPBU-UHFFFAOYSA-N
MW340.23 g/mol
LogP4.69
Rot. Bonds3

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

1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene (PubChem CID 46738240) has the molecular formula C15H11Cl2NO2S and a molecular weight of 340.23 g/mol. Its IUPAC name is 1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
PubChem CID46738240
Molecular FormulaC15H11Cl2NO2S
Molecular Weight340.23 g/mol
Exact Mass338.99
IUPAC Name1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+]C(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H11Cl2NO2S/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
InChIKeyKNIKDPRISVIPBU-UHFFFAOYSA-N
XLogP4.69
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 54.69
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-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 98043289
1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 99643688
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-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 87616158
3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine
CID 52987637
1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene
CID 140743576
1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
CID 97291162
1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene
CID 87616052
[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 23242292
3,4-dichloro-N'-(4-methylphenyl)sulfonylbenzenesulfonohydrazide
CID 8500653

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The IUPAC name of 1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene (CID 46738240) is 1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.
What is the SMILES notation for 1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The canonical SMILES for 1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene is [C-]#[N+]C(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The InChIKey is KNIKDPRISVIPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO2S/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.
What are the key properties of 1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene has a molecular weight of 340.23 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene is sourced from PubChem (CID 46738240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).