2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene

C7H5ClFNO2S — CID 57099193

IUPAC2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene
SMILESO=[N+]([O-])CSc1ccc(F)cc1Cl
InChIInChI=1S/C7H5ClFNO2S/c8-6-3-5(9)1-2-7(6)13-4-10(11)12/h1-3H,4H2
InChIKeyPQZIWKFMICBMQH-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.81
Rot. Bonds3

About 2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene

2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene (PubChem CID 57099193) has the molecular formula C7H5ClFNO2S and a molecular weight of 221.64 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene
PubChem CID57099193
Molecular FormulaC7H5ClFNO2S
Molecular Weight221.64 g/mol
Exact Mass220.97
IUPAC Name2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene
SMILESO=[N+]([O-])CSc1ccc(F)cc1Cl
InChIInChI=1S/C7H5ClFNO2S/c8-6-3-5(9)1-2-7(6)13-4-10(11)12/h1-3H,4H2
InChIKeyPQZIWKFMICBMQH-UHFFFAOYSA-N
XLogP2.81
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene?
The IUPAC name of 2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene (CID 57099193) is 2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene is O=[N+]([O-])CSc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene?
The InChIKey is PQZIWKFMICBMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNO2S/c8-6-3-5(9)1-2-7(6)13-4-10(11)12/h1-3H,4H2.
What are the key properties of 2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene?
2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene has a molecular weight of 221.64 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-(nitromethylsulfanyl)benzene is sourced from PubChem (CID 57099193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).