2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid

C13H14Cl2O5S — CID 62385155

IUPAC2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CC2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O5S/c14-10-6-11(15)12(5-9(10)13(16)17)21(18,19)7-8-1-3-20-4-2-8/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyOCKZWPOFHDLSDH-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.89
Rot. Bonds4

About 2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid

2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid (PubChem CID 62385155) has the molecular formula C13H14Cl2O5S and a molecular weight of 353.22 g/mol. Its IUPAC name is 2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid
PubChem CID62385155
Molecular FormulaC13H14Cl2O5S
Molecular Weight353.22 g/mol
Exact Mass351.99
IUPAC Name2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CC2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O5S/c14-10-6-11(15)12(5-9(10)13(16)17)21(18,19)7-8-1-3-20-4-2-8/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyOCKZWPOFHDLSDH-UHFFFAOYSA-N
XLogP2.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid (CID 62385155) is 2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)CC2CCOCC2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid?
The InChIKey is OCKZWPOFHDLSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O5S/c14-10-6-11(15)12(5-9(10)13(16)17)21(18,19)7-8-1-3-20-4-2-8/h5-6,8H,1-4,7H2,(H,16,17).
What are the key properties of 2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid?
2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid has a molecular weight of 353.22 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 62385155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).