4-isocyanato-2-methoxy-1-methylsulfonylbenzene

C18H18N2O8S2 — CID 87532233

IUPAC4-isocyanato-2-methoxy-1-methylsulfonylbenzene
SMILESCOc1cc(N=C=O)ccc1S(C)(=O)=O.COc1cc(N=C=O)ccc1S(C)(=O)=O
InChIInChI=1S/2C9H9NO4S/c2*1-14-8-5-7(10-6-11)3-4-9(8)15(2,12)13/h2*3-5H,1-2H3
InChIKeyJQBMDPIEOFJPID-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.13
Rot. Bonds6

About 4-isocyanato-2-methoxy-1-methylsulfonylbenzene

4-isocyanato-2-methoxy-1-methylsulfonylbenzene (PubChem CID 87532233) has the molecular formula C18H18N2O8S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-isocyanato-2-methoxy-1-methylsulfonylbenzene.

Molecular Properties

Compound Name4-isocyanato-2-methoxy-1-methylsulfonylbenzene
PubChem CID87532233
Molecular FormulaC18H18N2O8S2
Molecular Weight454.48 g/mol
Exact Mass454.05
IUPAC Name4-isocyanato-2-methoxy-1-methylsulfonylbenzene
SMILESCOc1cc(N=C=O)ccc1S(C)(=O)=O.COc1cc(N=C=O)ccc1S(C)(=O)=O
InChIInChI=1S/2C9H9NO4S/c2*1-14-8-5-7(10-6-11)3-4-9(8)15(2,12)13/h2*3-5H,1-2H3
InChIKeyJQBMDPIEOFJPID-UHFFFAOYSA-N
XLogP2.13
TPSA145.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
2-methoxy-4-methyl-1-methylsulfonylbenzene
CID 23546847
4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene
CID 169354203
4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene
CID 169352878
(3-methoxy-4-methylsulfonylphenyl)-trimethylstannane
CID 68519082
methyl N-(4-isocyanato-2-methoxyphenyl)carbamate
CID 169354298
(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene
CID 21242740
2-(3-methoxy-4-methylsulfonylphenyl)propan-2-ol
CID 117362849
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855
5-isocyanato-1-(5-isocyanato-2,3-dimethoxyphenyl)-2,3-dimethoxybenzene;methane
CID 161030471
2-hydroxy-4-isocyanatobenzenesulfonic acid
CID 169354212
2-cyclohexyl-4-isocyanato-1-methoxybenzene
CID 83918542

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-2-methoxy-1-methylsulfonylbenzene?
The IUPAC name of 4-isocyanato-2-methoxy-1-methylsulfonylbenzene (CID 87532233) is 4-isocyanato-2-methoxy-1-methylsulfonylbenzene.
What is the SMILES notation for 4-isocyanato-2-methoxy-1-methylsulfonylbenzene?
The canonical SMILES for 4-isocyanato-2-methoxy-1-methylsulfonylbenzene is COc1cc(N=C=O)ccc1S(C)(=O)=O.COc1cc(N=C=O)ccc1S(C)(=O)=O.
What is the InChIKey of 4-isocyanato-2-methoxy-1-methylsulfonylbenzene?
The InChIKey is JQBMDPIEOFJPID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9NO4S/c2*1-14-8-5-7(10-6-11)3-4-9(8)15(2,12)13/h2*3-5H,1-2H3.
What are the key properties of 4-isocyanato-2-methoxy-1-methylsulfonylbenzene?
4-isocyanato-2-methoxy-1-methylsulfonylbenzene has a molecular weight of 454.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2-methoxy-1-methylsulfonylbenzene is sourced from PubChem (CID 87532233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).