2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid

C13H14Cl2O5S — CID 65163000

IUPAC2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)CCC2CCCO2)c1Cl
InChIInChI=1S/C13H14Cl2O5S/c14-8-6-10(13(16)17)12(15)11(7-8)21(18,19)5-3-9-2-1-4-20-9/h6-7,9H,1-5H2,(H,16,17)
InChIKeyQHZIOJWDHJSTDL-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.03
Rot. Bonds5

About 2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid

2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid (PubChem CID 65163000) has the molecular formula C13H14Cl2O5S and a molecular weight of 353.22 g/mol. Its IUPAC name is 2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
PubChem CID65163000
Molecular FormulaC13H14Cl2O5S
Molecular Weight353.22 g/mol
Exact Mass351.99
IUPAC Name2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)CCC2CCCO2)c1Cl
InChIInChI=1S/C13H14Cl2O5S/c14-8-6-10(13(16)17)12(15)11(7-8)21(18,19)5-3-9-2-1-4-20-9/h6-7,9H,1-5H2,(H,16,17)
InChIKeyQHZIOJWDHJSTDL-UHFFFAOYSA-N
XLogP3.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904
5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid
CID 82891153
2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79356123
4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
CID 65162800
5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 136562330
5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline
CID 81185902
2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid
CID 81451931
methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate
CID 167992070
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
2-[(2S)-oxolan-2-yl]ethanesulfonyl chloride
CID 98112256
2-(oxolan-2-yl)ethanesulfonyl chloride
CID 65158435
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid (CID 65163000) is 2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)CCC2CCCO2)c1Cl.
What is the InChIKey of 2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid?
The InChIKey is QHZIOJWDHJSTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O5S/c14-8-6-10(13(16)17)12(15)11(7-8)21(18,19)5-3-9-2-1-4-20-9/h6-7,9H,1-5H2,(H,16,17).
What are the key properties of 2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid?
2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid has a molecular weight of 353.22 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 65163000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).