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

C16H15NO3S — CID 97291162

IUPAC1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
SMILES[C-]#[N+][C@@H](c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H15NO3S/c1-12-8-10-13(11-9-12)21(18,19)16(17-2)14-6-4-5-7-15(14)20-3/h4-11,16H,1,3H3/t16-/m1/s1
InChIKeyBTXVFJYPHAIAST-MRXNPFEDSA-N
MW301.37 g/mol
LogP3.40
Rot. Bonds4

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

1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene (PubChem CID 97291162) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
PubChem CID97291162
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
SMILES[C-]#[N+][C@@H](c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H15NO3S/c1-12-8-10-13(11-9-12)21(18,19)16(17-2)14-6-4-5-7-15(14)20-3/h4-11,16H,1,3H3/t16-/m1/s1
InChIKeyBTXVFJYPHAIAST-MRXNPFEDSA-N
XLogP3.40
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene
CID 87616052
1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 97291138
[(2S)-2-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonylethyl]azanium
CID 9167321
3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689484
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
[(3-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-methylidyneazanium
CID 170922892
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 131742786
3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine
CID 52987637
4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene
CID 71773573
1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 87616158

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene?
The IUPAC name of 1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene (CID 97291162) is 1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene.
What is the SMILES notation for 1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene?
The canonical SMILES for 1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene is [C-]#[N+][C@@H](c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene?
The InChIKey is BTXVFJYPHAIAST-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-12-8-10-13(11-9-12)21(18,19)16(17-2)14-6-4-5-7-15(14)20-3/h4-11,16H,1,3H3/t16-/m1/s1.
What are the key properties of 1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene?
1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene has a molecular weight of 301.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene is sourced from PubChem (CID 97291162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).