2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene

C8H3ClF3NO3S — CID 57432728

IUPAC2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene
SMILESO=C=Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C8H3ClF3NO3S/c9-6-3-5(1-2-7(6)13-4-14)17(15,16)8(10,11)12/h1-3H
InChIKeyALLNHJCAMRZMBK-UHFFFAOYSA-N
MW285.63 g/mol
LogP2.60
Rot. Bonds2

About 2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene

2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene (PubChem CID 57432728) has the molecular formula C8H3ClF3NO3S and a molecular weight of 285.63 g/mol. Its IUPAC name is 2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene
PubChem CID57432728
Molecular FormulaC8H3ClF3NO3S
Molecular Weight285.63 g/mol
Exact Mass284.95
IUPAC Name2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene
SMILESO=C=Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C8H3ClF3NO3S/c9-6-3-5(1-2-7(6)13-4-14)17(15,16)8(10,11)12/h1-3H
InChIKeyALLNHJCAMRZMBK-UHFFFAOYSA-N
XLogP2.60
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.63
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene (CID 57432728) is 2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene is O=C=Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is ALLNHJCAMRZMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO3S/c9-6-3-5(1-2-7(6)13-4-14)17(15,16)8(10,11)12/h1-3H.
What are the key properties of 2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene?
2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 285.63 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 57432728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).