2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid

C16H16O6S — CID 23034370

IUPAC2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid
SMILESCS(=O)(=O)Oc1ccccc1C(OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H16O6S/c1-23(19,20)22-14-10-6-5-9-13(14)15(16(17)18)21-11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,17,18)
InChIKeyARQDNMUBBVOYFB-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.37
Rot. Bonds7

About 2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid

2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid (PubChem CID 23034370) has the molecular formula C16H16O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid.

Molecular Properties

Compound Name2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid
PubChem CID23034370
Molecular FormulaC16H16O6S
Molecular Weight336.37 g/mol
Exact Mass336.07
IUPAC Name2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid
SMILESCS(=O)(=O)Oc1ccccc1C(OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H16O6S/c1-23(19,20)22-14-10-6-5-9-13(14)15(16(17)18)21-11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,17,18)
InChIKeyARQDNMUBBVOYFB-UHFFFAOYSA-N
XLogP2.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.37
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

methyl 2-(2-methylsulfonyloxyphenyl)butanoate
CID 87442000
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate
CID 15970770
benzyl methanesulfonate;formaldehyde
CID 175233269
2-phenylmethoxybutanoic acid
CID 11816388
(2-hydroxyphenyl) methanesulfonate
CID 13248339
2-amino-3-(2-phenylmethoxypropanoyl)benzoic acid
CID 67687851
methyl 2-naphthalen-1-yl-2-phenylmethoxyacetate
CID 20726922
(2R)-1-(2,4-difluorophenyl)-2-phenylmethoxypropan-1-one
CID 51063986
2-(2-ethoxyphenyl)-2-(2-hydroxyethoxy)acetic acid
CID 83224823
N-[2-(methanesulfonamido)ethyl]-2-phenylmethoxypropanamide
CID 47028889

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid?
The IUPAC name of 2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid (CID 23034370) is 2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid.
What is the SMILES notation for 2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid?
The canonical SMILES for 2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid is CS(=O)(=O)Oc1ccccc1C(OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid?
The InChIKey is ARQDNMUBBVOYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S/c1-23(19,20)22-14-10-6-5-9-13(14)15(16(17)18)21-11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,17,18).
What are the key properties of 2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid?
2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid has a molecular weight of 336.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid is sourced from PubChem (CID 23034370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).