1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene

C23H29NO2S — CID 131742786

IUPAC1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+]C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO2S/c1-16-9-11-20(12-10-16)27(25,26)21(24-8)17-13-18(22(2,3)4)15-19(14-17)23(5,6)7/h9-15,21H,1-7H3
InChIKeyYPWKISQMYZJBFI-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.98
Rot. Bonds3

About 1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene

1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene (PubChem CID 131742786) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
PubChem CID131742786
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
SMILES[C-]#[N+]C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO2S/c1-16-9-11-20(12-10-16)27(25,26)21(24-8)17-13-18(22(2,3)4)15-19(14-17)23(5,6)7/h9-15,21H,1-7H3
InChIKeyYPWKISQMYZJBFI-UHFFFAOYSA-N
XLogP5.98
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.98
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)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 98043289
1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 99643688
1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 46738240
1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 87616158
1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene
CID 140743576
2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 23076687
3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine
CID 52987637
1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 97291138
1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
CID 97291162
1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene
CID 87616052
1-chloro-2-methyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10849115
2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid
CID 67722902

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The IUPAC name of 1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene (CID 131742786) is 1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene is [C-]#[N+]C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
The InChIKey is YPWKISQMYZJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-16-9-11-20(12-10-16)27(25,26)21(24-8)17-13-18(22(2,3)4)15-19(14-17)23(5,6)7/h9-15,21H,1-7H3.
What are the key properties of 1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene?
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene has a molecular weight of 383.56 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene is sourced from PubChem (CID 131742786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).