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

C13H13F2NO3S — CID 117485456

IUPAC1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(F)c(C2(N=C=O)CCCC2)c1F
InChIInChI=1S/C13H13F2NO3S/c1-20(18,19)10-5-4-9(14)11(12(10)15)13(16-8-17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3
InChIKeyNIGUYTWJAHSWJH-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.47
Rot. Bonds3

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

1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene (PubChem CID 117485456) has the molecular formula C13H13F2NO3S and a molecular weight of 301.31 g/mol. Its IUPAC name is 1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
PubChem CID117485456
Molecular FormulaC13H13F2NO3S
Molecular Weight301.31 g/mol
Exact Mass301.06
IUPAC Name1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(F)c(C2(N=C=O)CCCC2)c1F
InChIInChI=1S/C13H13F2NO3S/c1-20(18,19)10-5-4-9(14)11(12(10)15)13(16-8-17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3
InChIKeyNIGUYTWJAHSWJH-UHFFFAOYSA-N
XLogP2.47
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.47
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-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
2-(1-isocyanatocyclobutyl)-3-methylsulfonylphenol
CID 117421472
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
CID 117451499
6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
CID 117341959
2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117441273
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
1-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]ethanamine
CID 117440298

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene?
The IUPAC name of 1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene (CID 117485456) is 1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(F)c(C2(N=C=O)CCCC2)c1F.
What is the InChIKey of 1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene?
The InChIKey is NIGUYTWJAHSWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S/c1-20(18,19)10-5-4-9(14)11(12(10)15)13(16-8-17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene?
1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene has a molecular weight of 301.31 g/mol, XLogP of 2.47, 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-isocyanatocyclopentyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 117485456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).