[4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite

C8H7F3O3S — CID 70007754

IUPAC[4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite
SMILESO=S(O)Oc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C8H7F3O3S/c9-8(10,11)5-6-1-3-7(4-2-6)14-15(12)13/h1-4H,5H2,(H,12,13)
InChIKeyRLVOIDJUQJTTCM-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.31
Rot. Bonds3

About [4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite

[4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite (PubChem CID 70007754) has the molecular formula C8H7F3O3S and a molecular weight of 240.20 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite
PubChem CID70007754
Molecular FormulaC8H7F3O3S
Molecular Weight240.20 g/mol
Exact Mass240.01
IUPAC Name[4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite
SMILESO=S(O)Oc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C8H7F3O3S/c9-8(10,11)5-6-1-3-7(4-2-6)14-15(12)13/h1-4H,5H2,(H,12,13)
InChIKeyRLVOIDJUQJTTCM-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.31
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 [4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite?
The IUPAC name of [4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite (CID 70007754) is [4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite.
What is the SMILES notation for [4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite?
The canonical SMILES for [4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite is O=S(O)Oc1ccc(CC(F)(F)F)cc1.
What is the InChIKey of [4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite?
The InChIKey is RLVOIDJUQJTTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S/c9-8(10,11)5-6-1-3-7(4-2-6)14-15(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of [4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite?
[4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite has a molecular weight of 240.20 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite is sourced from PubChem (CID 70007754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).