2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid

C14H18O5S — CID 107746538

IUPAC2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid
SMILESCC1OCCC1S(=O)(=O)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-10-13(6-7-19-10)20(17,18)9-12-4-2-11(3-5-12)8-14(15)16/h2-5,10,13H,6-9H2,1H3,(H,15,16)
InChIKeyDSIWFUWCCFRJHD-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.41
Rot. Bonds5

About 2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid

2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid (PubChem CID 107746538) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid
PubChem CID107746538
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid
SMILESCC1OCCC1S(=O)(=O)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-10-13(6-7-19-10)20(17,18)9-12-4-2-11(3-5-12)8-14(15)16/h2-5,10,13H,6-9H2,1H3,(H,15,16)
InChIKeyDSIWFUWCCFRJHD-UHFFFAOYSA-N
XLogP1.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-Isobutylphenyl)propionoyloxy]ethanesulfonylhydroxamic Acid
CID 51039216
Benzeneacetic acid, 4-(1,3-dithiolan-2-yl)-
CID 206208
3-Methanesulfonyl-2-phenylpropanoic acid
CID 64560570
Ethyl (4-trifluoromethylphenyl)(2-phenylethyl-sulfonyl)acetate
CID 129748480
Ethyl cyclohexylsulfonyl(4-trifluoromethyl-phenyl)acetate
CID 129748734
2-(Methylsulfonyl)-3-phenyl-3-butenoic acid
CID 6611061
Methylsulfonylphenyl furanone
CID 68819114
(2S)-2-[4-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid
CID 9965966
(2R)-2-[4-(trifluoromethylsulfonylmethyl)phenyl]propanoic Acid
CID 10125510
alpha-Fluoro-alpha-dodecylsulfonylphenylacetic acid
CID 58663246
Methyl alpha-fluoro-alpha-dodecylsulfonylphenylacetate
CID 58663249
methyl 2-[3-fluoro-4-[(Z)-(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate
CID 59202219

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid (CID 107746538) is 2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid is CC1OCCC1S(=O)(=O)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid?
The InChIKey is DSIWFUWCCFRJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-10-13(6-7-19-10)20(17,18)9-12-4-2-11(3-5-12)8-14(15)16/h2-5,10,13H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid?
2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid is sourced from PubChem (CID 107746538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).