4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene

C13H14ClNO3S — CID 117482713

IUPAC4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(Cl)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C13H14ClNO3S/c1-19(17,18)12-5-4-10(14)8-11(12)13(15-9-16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyRPLJEGZNXGOBFC-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.85
Rot. Bonds3

About 4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene

4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene (PubChem CID 117482713) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene.

Molecular Properties

Compound Name4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
PubChem CID117482713
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(Cl)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C13H14ClNO3S/c1-19(17,18)12-5-4-10(14)8-11(12)13(15-9-16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyRPLJEGZNXGOBFC-UHFFFAOYSA-N
XLogP2.85
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.85
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
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
CID 117387543
5-(1-isocyanatocyclopentyl)-2-methylsulfonylphenol
CID 117451499
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412
1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
CID 117417500
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
[1-(5-chloro-2-methylsulfonylphenyl)cyclobutyl]methanamine
CID 117437284
1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine
CID 117469848

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene?
The IUPAC name of 4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene (CID 117482713) is 4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene.
What is the SMILES notation for 4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene?
The canonical SMILES for 4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene is CS(=O)(=O)c1ccc(Cl)cc1C1(N=C=O)CCCC1.
What is the InChIKey of 4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene?
The InChIKey is RPLJEGZNXGOBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-19(17,18)12-5-4-10(14)8-11(12)13(15-9-16)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene?
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene has a molecular weight of 299.78 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene is sourced from PubChem (CID 117482713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).