4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid

C11H11F3O5S — CID 174287158

IUPAC4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid
SMILESO=C(O)C(CC(OS(=O)O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c12-11(13,14)8(10(15)16)6-9(19-20(17)18)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,15,16)(H,17,18)
InChIKeyOOYHDPVBAXWLDY-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.53
Rot. Bonds6

About 4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid

4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid (PubChem CID 174287158) has the molecular formula C11H11F3O5S and a molecular weight of 312.26 g/mol. Its IUPAC name is 4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid
PubChem CID174287158
Molecular FormulaC11H11F3O5S
Molecular Weight312.26 g/mol
Exact Mass312.03
IUPAC Name4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid
SMILESO=C(O)C(CC(OS(=O)O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c12-11(13,14)8(10(15)16)6-9(19-20(17)18)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,15,16)(H,17,18)
InChIKeyOOYHDPVBAXWLDY-UHFFFAOYSA-N
XLogP2.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-1-phenylbutyl) hydrogen sulfite
CID 174541474
(2R)-2-phenyl-2-sulfinooxyacetic acid
CID 59917554
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
2,2,2-trifluoro-1-phenylethanesulfinic acid
CID 18758760
[chloro(phenyl)methyl] hydrogen sulfite
CID 174463851
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite
CID 59113926
3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid
CID 80997534
3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid
CID 80997164
3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid
CID 80997161
(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid;hydrochloride
CID 66764263
1-(4-methylphenyl)propyl hydrogen sulfite
CID 175051179

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid (CID 174287158) is 4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid is O=C(O)C(CC(OS(=O)O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid?
The InChIKey is OOYHDPVBAXWLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c12-11(13,14)8(10(15)16)6-9(19-20(17)18)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,15,16)(H,17,18).
What are the key properties of 4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid?
4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid has a molecular weight of 312.26 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 174287158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).