2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid

C13H16O5S — CID 43440399

IUPAC2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H16O5S/c14-13(15)8-10-3-5-12(6-4-10)19(16,17)9-11-2-1-7-18-11/h3-6,11H,1-2,7-9H2,(H,14,15)
InChIKeyQYKACANNVOTGKX-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.27
Rot. Bonds5

About 2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid

2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid (PubChem CID 43440399) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
PubChem CID43440399
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H16O5S/c14-13(15)8-10-3-5-12(6-4-10)19(16,17)9-11-2-1-7-18-11/h3-6,11H,1-2,7-9H2,(H,14,15)
InChIKeyQYKACANNVOTGKX-UHFFFAOYSA-N
XLogP1.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43592044
2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid
CID 63246519
2-[4-[2-(oxolan-2-yl)ethylsulfamoyl]phenyl]acetic acid
CID 61039961
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid
CID 122079855
2,2-difluoro-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetamide
CID 146090869
(2R)-2-(naphthalen-2-ylsulfonylmethyl)oxolane
CID 94149671
(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide
CID 95175449
2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane
CID 71979163
2-(4-sulfophenyl)acetic acid
CID 5205069
2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane
CID 145425719
2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid
CID 106699009

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid (CID 43440399) is 2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)CC2CCCO2)cc1.
What is the InChIKey of 2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid?
The InChIKey is QYKACANNVOTGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c14-13(15)8-10-3-5-12(6-4-10)19(16,17)9-11-2-1-7-18-11/h3-6,11H,1-2,7-9H2,(H,14,15).
What are the key properties of 2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid?
2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid has a molecular weight of 284.33 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 43440399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).