1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene

C12H11F2NO3S — CID 117463412

IUPAC1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(F)c(C2(N=C=O)CCC2)c1F
InChIInChI=1S/C12H11F2NO3S/c1-19(17,18)9-4-3-8(13)10(11(9)14)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3
InChIKeyVDCPRKBXRPDFTI-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.08
Rot. Bonds3

About 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene

1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene (PubChem CID 117463412) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
PubChem CID117463412
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(F)c(C2(N=C=O)CCC2)c1F
InChIInChI=1S/C12H11F2NO3S/c1-19(17,18)9-4-3-8(13)10(11(9)14)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3
InChIKeyVDCPRKBXRPDFTI-UHFFFAOYSA-N
XLogP2.08
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.08
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'}

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Related Compounds

1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
CID 117485456
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol
CID 117421472
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
4-(1-isocyanatocyclobutyl)-1-methylsulfanyl-2-methylsulfonylbenzene
CID 117479040
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
1-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]ethanamine
CID 117440298
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
CID 117451499

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene?
The IUPAC name of 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene (CID 117463412) is 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(F)c(C2(N=C=O)CCC2)c1F.
What is the InChIKey of 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene?
The InChIKey is VDCPRKBXRPDFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c1-19(17,18)9-4-3-8(13)10(11(9)14)12(15-7-16)5-2-6-12/h3-4H,2,5-6H2,1H3.
What are the key properties of 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene?
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene has a molecular weight of 287.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 117463412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).