2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid

C14H18O5S — CID 81444904

IUPAC2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)CCC1CCCO1
InChIInChI=1S/C14H18O5S/c1-10-12(14(15)16)5-2-6-13(10)20(17,18)9-7-11-4-3-8-19-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,15,16)
InChIKeyQLWATHJDSJNXTL-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.04
Rot. Bonds5

About 2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid

2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid (PubChem CID 81444904) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
PubChem CID81444904
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)CCC1CCCO1
InChIInChI=1S/C14H18O5S/c1-10-12(14(15)16)5-2-6-13(10)20(17,18)9-7-11-4-3-8-19-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,15,16)
InChIKeyQLWATHJDSJNXTL-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 63743835
methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate
CID 167992070
2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 65163000
2-methyl-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115543363
3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65158626
2-[ethyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 61434279
3-methylphthalic acid;2-propyloxane
CID 175171626
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 116522433
4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
CID 65162800
N-[[(2R)-oxolan-2-yl]methyl]-2-propylsulfonylbenzamide
CID 27260765
2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline
CID 81190309
2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid (CID 81444904) is 2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)CCC1CCCO1.
What is the InChIKey of 2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid?
The InChIKey is QLWATHJDSJNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-10-12(14(15)16)5-2-6-13(10)20(17,18)9-7-11-4-3-8-19-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,15,16).
What are the key properties of 2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid?
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid has a molecular weight of 298.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 81444904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).