1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene

C13H14FNO3S — CID 117455388

IUPAC1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
SMILESCc1cc(F)c(C2(N=C=O)CCC2)cc1S(C)(=O)=O
InChIInChI=1S/C13H14FNO3S/c1-9-6-11(14)10(7-12(9)19(2,17)18)13(15-8-16)4-3-5-13/h6-7H,3-5H2,1-2H3
InChIKeyXSURCECJNHGKQZ-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.25
Rot. Bonds3

About 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene

1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene (PubChem CID 117455388) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
PubChem CID117455388
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
SMILESCc1cc(F)c(C2(N=C=O)CCC2)cc1S(C)(=O)=O
InChIInChI=1S/C13H14FNO3S/c1-9-6-11(14)10(7-12(9)19(2,17)18)13(15-8-16)4-3-5-13/h6-7H,3-5H2,1-2H3
InChIKeyXSURCECJNHGKQZ-UHFFFAOYSA-N
XLogP2.25
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
CID 117417500
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate
CID 117412147
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene?
The IUPAC name of 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene (CID 117455388) is 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene.
What is the SMILES notation for 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene?
The canonical SMILES for 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene is Cc1cc(F)c(C2(N=C=O)CCC2)cc1S(C)(=O)=O.
What is the InChIKey of 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene?
The InChIKey is XSURCECJNHGKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-9-6-11(14)10(7-12(9)19(2,17)18)13(15-8-16)4-3-5-13/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene?
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene has a molecular weight of 283.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene is sourced from PubChem (CID 117455388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).