2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene

C11H9F2NO3S — CID 117435316

IUPAC2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(F)cc(C2(N=C=O)CC2)c1F
InChIInChI=1S/C11H9F2NO3S/c1-18(16,17)9-5-7(12)4-8(10(9)13)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3
InChIKeyLYBMIACFCPIRMI-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.69
Rot. Bonds3

About 2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene

2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene (PubChem CID 117435316) has the molecular formula C11H9F2NO3S and a molecular weight of 273.26 g/mol. Its IUPAC name is 2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene.

Molecular Properties

Compound Name2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene
PubChem CID117435316
Molecular FormulaC11H9F2NO3S
Molecular Weight273.26 g/mol
Exact Mass273.03
IUPAC Name2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(F)cc(C2(N=C=O)CC2)c1F
InChIInChI=1S/C11H9F2NO3S/c1-18(16,17)9-5-7(12)4-8(10(9)13)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3
InChIKeyLYBMIACFCPIRMI-UHFFFAOYSA-N
XLogP1.69
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.69
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-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
CID 117417500
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
1-(2,5-difluoro-3-methylsulfonylphenyl)cyclobutan-1-amine
CID 117407145
1-(2,5-difluoro-3-methylsulfonylphenyl)cyclopentan-1-amine
CID 117440287
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
CID 117455583
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
CID 117478870
2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117356009
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene?
The IUPAC name of 2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene (CID 117435316) is 2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene.
What is the SMILES notation for 2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene?
The canonical SMILES for 2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene is CS(=O)(=O)c1cc(F)cc(C2(N=C=O)CC2)c1F.
What is the InChIKey of 2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene?
The InChIKey is LYBMIACFCPIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3S/c1-18(16,17)9-5-7(12)4-8(10(9)13)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3.
What are the key properties of 2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene?
2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene has a molecular weight of 273.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene is sourced from PubChem (CID 117435316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).