1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene

C11H13NO5S — CID 117430857

IUPAC1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
SMILESCOc1c(CN=C=O)ccc(S(C)(=O)=O)c1OC
InChIInChI=1S/C11H13NO5S/c1-16-10-8(6-12-7-13)4-5-9(11(10)17-2)18(3,14)15/h4-5H,6H2,1-3H3
InChIKeyBQVBDJGCQTXFNC-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.94
Rot. Bonds5

About 1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene

1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene (PubChem CID 117430857) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
PubChem CID117430857
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
SMILESCOc1c(CN=C=O)ccc(S(C)(=O)=O)c1OC
InChIInChI=1S/C11H13NO5S/c1-16-10-8(6-12-7-13)4-5-9(11(10)17-2)18(3,14)15/h4-5H,6H2,1-3H3
InChIKeyBQVBDJGCQTXFNC-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)-2,3-dimethoxy-4-(methoxymethyl)benzene
CID 117346512
4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde
CID 117315287
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855
1-(2,3-dimethoxy-4-methylsulfonylphenyl)-N-methoxymethanamine
CID 117440327
3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol
CID 117438463
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
1-(isocyanatomethyl)-3,4-dimethoxy-2-(methoxymethyl)benzene
CID 117346502
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene
CID 117312539
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene?
The IUPAC name of 1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene (CID 117430857) is 1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene?
The canonical SMILES for 1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene is COc1c(CN=C=O)ccc(S(C)(=O)=O)c1OC.
What is the InChIKey of 1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene?
The InChIKey is BQVBDJGCQTXFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-16-10-8(6-12-7-13)4-5-9(11(10)17-2)18(3,14)15/h4-5H,6H2,1-3H3.
What are the key properties of 1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene?
1-(isocyanatomethyl)-2,3-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)-2,3-dimethoxy-4-methylsulfonylbenzene is sourced from PubChem (CID 117430857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).