(2-chloro-1-fluoroethyl)sulfonylbenzene

C8H8ClFO2S — CID 14593280

IUPAC(2-chloro-1-fluoroethyl)sulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(F)CCl
InChIInChI=1S/C8H8ClFO2S/c9-6-8(10)13(11,12)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyNMDWTRWNSWIWMV-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.99
Rot. Bonds3

About (2-chloro-1-fluoroethyl)sulfonylbenzene

(2-chloro-1-fluoroethyl)sulfonylbenzene (PubChem CID 14593280) has the molecular formula C8H8ClFO2S and a molecular weight of 222.67 g/mol. Its IUPAC name is (2-chloro-1-fluoroethyl)sulfonylbenzene.

Molecular Properties

Compound Name(2-chloro-1-fluoroethyl)sulfonylbenzene
PubChem CID14593280
Molecular FormulaC8H8ClFO2S
Molecular Weight222.67 g/mol
Exact Mass221.99
IUPAC Name(2-chloro-1-fluoroethyl)sulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(F)CCl
InChIInChI=1S/C8H8ClFO2S/c9-6-8(10)13(11,12)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyNMDWTRWNSWIWMV-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-fluoroethyl)sulfonylbenzene?
The IUPAC name of (2-chloro-1-fluoroethyl)sulfonylbenzene (CID 14593280) is (2-chloro-1-fluoroethyl)sulfonylbenzene.
What is the SMILES notation for (2-chloro-1-fluoroethyl)sulfonylbenzene?
The canonical SMILES for (2-chloro-1-fluoroethyl)sulfonylbenzene is O=S(=O)(c1ccccc1)C(F)CCl.
What is the InChIKey of (2-chloro-1-fluoroethyl)sulfonylbenzene?
The InChIKey is NMDWTRWNSWIWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO2S/c9-6-8(10)13(11,12)7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of (2-chloro-1-fluoroethyl)sulfonylbenzene?
(2-chloro-1-fluoroethyl)sulfonylbenzene has a molecular weight of 222.67 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-fluoroethyl)sulfonylbenzene is sourced from PubChem (CID 14593280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).