2-phenoxysulfonyl-2-phenylsulfanylacetic acid

C14H12O5S2 — CID 90746421

IUPAC2-phenoxysulfonyl-2-phenylsulfanylacetic acid
SMILESO=C(O)C(Sc1ccccc1)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C14H12O5S2/c15-13(16)14(20-12-9-5-2-6-10-12)21(17,18)19-11-7-3-1-4-8-11/h1-10,14H,(H,15,16)
InChIKeyLHLUGVHHONAUMZ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.60
Rot. Bonds6

About 2-phenoxysulfonyl-2-phenylsulfanylacetic acid

2-phenoxysulfonyl-2-phenylsulfanylacetic acid (PubChem CID 90746421) has the molecular formula C14H12O5S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-phenoxysulfonyl-2-phenylsulfanylacetic acid.

Molecular Properties

Compound Name2-phenoxysulfonyl-2-phenylsulfanylacetic acid
PubChem CID90746421
Molecular FormulaC14H12O5S2
Molecular Weight324.38 g/mol
Exact Mass324.01
IUPAC Name2-phenoxysulfonyl-2-phenylsulfanylacetic acid
SMILESO=C(O)C(Sc1ccccc1)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C14H12O5S2/c15-13(16)14(20-12-9-5-2-6-10-12)21(17,18)19-11-7-3-1-4-8-11/h1-10,14H,(H,15,16)
InChIKeyLHLUGVHHONAUMZ-UHFFFAOYSA-N
XLogP2.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
phenyl 2-fluoro-2-phenylsulfanylacetate
CID 15882411
phenyl 1-oxoethanesulfonate
CID 18999205
2-hydroxyacetic acid;2-hydroxy-2-phenylsulfanylacetic acid
CID 67936017
(2S,3R)-2-hydroxy-3-phenyl-3-phenylsulfanylpropanoic acid
CID 11550833
sodium;hydride;phenyl oxo(phenyl)methanesulfonate
CID 174406653
2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone
CID 175249791
bis(trifluoromethylsulfonyl)methylsulfanylbenzene
CID 162538123
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
(2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid
CID 124639034
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
CID 84820303

Frequently Asked Questions

What is the IUPAC name of 2-phenoxysulfonyl-2-phenylsulfanylacetic acid?
The IUPAC name of 2-phenoxysulfonyl-2-phenylsulfanylacetic acid (CID 90746421) is 2-phenoxysulfonyl-2-phenylsulfanylacetic acid.
What is the SMILES notation for 2-phenoxysulfonyl-2-phenylsulfanylacetic acid?
The canonical SMILES for 2-phenoxysulfonyl-2-phenylsulfanylacetic acid is O=C(O)C(Sc1ccccc1)S(=O)(=O)Oc1ccccc1.
What is the InChIKey of 2-phenoxysulfonyl-2-phenylsulfanylacetic acid?
The InChIKey is LHLUGVHHONAUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S2/c15-13(16)14(20-12-9-5-2-6-10-12)21(17,18)19-11-7-3-1-4-8-11/h1-10,14H,(H,15,16).
What are the key properties of 2-phenoxysulfonyl-2-phenylsulfanylacetic acid?
2-phenoxysulfonyl-2-phenylsulfanylacetic acid has a molecular weight of 324.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxysulfonyl-2-phenylsulfanylacetic acid is sourced from PubChem (CID 90746421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).