1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene

C11H13NO5S — CID 117430855

IUPAC1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
SMILESCOc1cc(S(C)(=O)=O)c(OC)cc1CN=C=O
InChIInChI=1S/C11H13NO5S/c1-16-9-5-11(18(3,14)15)10(17-2)4-8(9)6-12-7-13/h4-5H,6H2,1-3H3
InChIKeyWIAIOKATPAITGT-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.94
Rot. Bonds5

About 1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene

1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene (PubChem CID 117430855) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
PubChem CID117430855
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
SMILESCOc1cc(S(C)(=O)=O)c(OC)cc1CN=C=O
InChIInChI=1S/C11H13NO5S/c1-16-9-5-11(18(3,14)15)10(17-2)4-8(9)6-12-7-13/h4-5H,6H2,1-3H3
InChIKeyWIAIOKATPAITGT-UHFFFAOYSA-N
XLogP0.94
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
1-(2,5-dimethoxy-4-methylsulfonylphenyl)-N-methylmethanamine
CID 116927354
1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
CID 117430857
1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene
CID 117380860
5-(isocyanatomethyl)-4-methoxy-2-methylphenol
CID 117283431
(2,5-dimethoxy-4-methylsulfonylphenyl)methylhydrazine
CID 116932374
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
CID 117463945
2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
CID 117315279
1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
CID 117351956
4-isocyanato-2-methoxy-1-methylsulfonylbenzene
CID 87532233
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
CID 117356102
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene?
The IUPAC name of 1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene (CID 117430855) is 1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene?
The canonical SMILES for 1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene is COc1cc(S(C)(=O)=O)c(OC)cc1CN=C=O.
What is the InChIKey of 1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene?
The InChIKey is WIAIOKATPAITGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-16-9-5-11(18(3,14)15)10(17-2)4-8(9)6-12-7-13/h4-5H,6H2,1-3H3.
What are the key properties of 1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene?
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene has a molecular weight of 271.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene is sourced from PubChem (CID 117430855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).