4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene

C13H15NO4S — CID 117451494

IUPAC4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
SMILESCOc1cc(C2(N=C=O)CCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C13H15NO4S/c1-18-11-8-10(4-5-12(11)19(2,16)17)13(14-9-15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyRQOKBNGRBSUQPA-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.81
Rot. Bonds4

About 4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene

4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene (PubChem CID 117451494) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene.

Molecular Properties

Compound Name4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
PubChem CID117451494
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
SMILESCOc1cc(C2(N=C=O)CCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C13H15NO4S/c1-18-11-8-10(4-5-12(11)19(2,16)17)13(14-9-15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyRQOKBNGRBSUQPA-UHFFFAOYSA-N
XLogP1.81
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
CID 117451499
4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
CID 117457835
4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
CID 117455583
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
4-isocyanato-2-methoxy-1-methylsulfonylbenzene
CID 87532233
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene?
The IUPAC name of 4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene (CID 117451494) is 4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene.
What is the SMILES notation for 4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene?
The canonical SMILES for 4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene is COc1cc(C2(N=C=O)CCC2)ccc1S(C)(=O)=O.
What is the InChIKey of 4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene?
The InChIKey is RQOKBNGRBSUQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-18-11-8-10(4-5-12(11)19(2,16)17)13(14-9-15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene?
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene has a molecular weight of 281.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene is sourced from PubChem (CID 117451494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).