2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid

C8H4ClF5O3S — CID 91169095

IUPAC2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid
SMILESO=S(O)c1cccc(OC(F)(F)C(F)(F)F)c1Cl
InChIInChI=1S/C8H4ClF5O3S/c9-6-4(2-1-3-5(6)18(15)16)17-8(13,14)7(10,11)12/h1-3H,(H,15,16)
InChIKeyWSXPJPWWZICXTB-UHFFFAOYSA-N
MW310.63 g/mol
LogP3.45
Rot. Bonds3

About 2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid

2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid (PubChem CID 91169095) has the molecular formula C8H4ClF5O3S and a molecular weight of 310.63 g/mol. Its IUPAC name is 2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid.

Molecular Properties

Compound Name2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid
PubChem CID91169095
Molecular FormulaC8H4ClF5O3S
Molecular Weight310.63 g/mol
Exact Mass309.95
IUPAC Name2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid
SMILESO=S(O)c1cccc(OC(F)(F)C(F)(F)F)c1Cl
InChIInChI=1S/C8H4ClF5O3S/c9-6-4(2-1-3-5(6)18(15)16)17-8(13,14)7(10,11)12/h1-3H,(H,15,16)
InChIKeyWSXPJPWWZICXTB-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid?
The IUPAC name of 2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid (CID 91169095) is 2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid.
What is the SMILES notation for 2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid?
The canonical SMILES for 2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid is O=S(O)c1cccc(OC(F)(F)C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid?
The InChIKey is WSXPJPWWZICXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF5O3S/c9-6-4(2-1-3-5(6)18(15)16)17-8(13,14)7(10,11)12/h1-3H,(H,15,16).
What are the key properties of 2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid?
2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid has a molecular weight of 310.63 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid is sourced from PubChem (CID 91169095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).