(2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite

C8H8ClFO3S — CID 57048841

IUPAC(2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite
SMILESCCc1cc(F)cc(Cl)c1OS(=O)O
InChIInChI=1S/C8H8ClFO3S/c1-2-5-3-6(10)4-7(9)8(5)13-14(11)12/h3-4H,2H2,1H3,(H,11,12)
InChIKeyNIQYGIKVWRLLKC-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.56
Rot. Bonds3

About (2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite

(2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite (PubChem CID 57048841) has the molecular formula C8H8ClFO3S and a molecular weight of 238.67 g/mol. Its IUPAC name is (2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite
PubChem CID57048841
Molecular FormulaC8H8ClFO3S
Molecular Weight238.67 g/mol
Exact Mass237.99
IUPAC Name(2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite
SMILESCCc1cc(F)cc(Cl)c1OS(=O)O
InChIInChI=1S/C8H8ClFO3S/c1-2-5-3-6(10)4-7(9)8(5)13-14(11)12/h3-4H,2H2,1H3,(H,11,12)
InChIKeyNIQYGIKVWRLLKC-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite?
The IUPAC name of (2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite (CID 57048841) is (2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite.
What is the SMILES notation for (2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite?
The canonical SMILES for (2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite is CCc1cc(F)cc(Cl)c1OS(=O)O.
What is the InChIKey of (2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite?
The InChIKey is NIQYGIKVWRLLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO3S/c1-2-5-3-6(10)4-7(9)8(5)13-14(11)12/h3-4H,2H2,1H3,(H,11,12).
What are the key properties of (2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite?
(2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite has a molecular weight of 238.67 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-ethyl-4-fluorophenyl) hydrogen sulfite is sourced from PubChem (CID 57048841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).