4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid

C8H6ClF3O2S — CID 174863817

IUPAC4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid
SMILESO=S(O)c1ccc(C(Cl)C(F)(F)F)cc1
InChIInChI=1S/C8H6ClF3O2S/c9-7(8(10,11)12)5-1-3-6(4-2-5)15(13)14/h1-4,7H,(H,13,14)
InChIKeyWBURVTYIXKTJBA-UHFFFAOYSA-N
MW258.65 g/mol
LogP3.11
Rot. Bonds2

About 4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid

4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid (PubChem CID 174863817) has the molecular formula C8H6ClF3O2S and a molecular weight of 258.65 g/mol. Its IUPAC name is 4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid.

Molecular Properties

Compound Name4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid
PubChem CID174863817
Molecular FormulaC8H6ClF3O2S
Molecular Weight258.65 g/mol
Exact Mass257.97
IUPAC Name4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid
SMILESO=S(O)c1ccc(C(Cl)C(F)(F)F)cc1
InChIInChI=1S/C8H6ClF3O2S/c9-7(8(10,11)12)5-1-3-6(4-2-5)15(13)14/h1-4,7H,(H,13,14)
InChIKeyWBURVTYIXKTJBA-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid?
The IUPAC name of 4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid (CID 174863817) is 4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid.
What is the SMILES notation for 4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid?
The canonical SMILES for 4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid is O=S(O)c1ccc(C(Cl)C(F)(F)F)cc1.
What is the InChIKey of 4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid?
The InChIKey is WBURVTYIXKTJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O2S/c9-7(8(10,11)12)5-1-3-6(4-2-5)15(13)14/h1-4,7H,(H,13,14).
What are the key properties of 4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid?
4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid has a molecular weight of 258.65 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2,2,2-trifluoroethyl)benzenesulfinic acid is sourced from PubChem (CID 174863817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).