5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid

C12H12ClFO5S — CID 43140655

IUPAC5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)CC2CCCO2)c1F
InChIInChI=1S/C12H12ClFO5S/c13-7-4-9(12(15)16)11(14)10(5-7)20(17,18)6-8-2-1-3-19-8/h4-5,8H,1-3,6H2,(H,15,16)
InChIKeyADOQUCFPBXLRQS-UHFFFAOYSA-N
MW322.74 g/mol
LogP2.13
Rot. Bonds4

About 5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid

5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid (PubChem CID 43140655) has the molecular formula C12H12ClFO5S and a molecular weight of 322.74 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid
PubChem CID43140655
Molecular FormulaC12H12ClFO5S
Molecular Weight322.74 g/mol
Exact Mass322.01
IUPAC Name5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)CC2CCCO2)c1F
InChIInChI=1S/C12H12ClFO5S/c13-7-4-9(12(15)16)11(14)10(5-7)20(17,18)6-8-2-1-3-19-8/h4-5,8H,1-3,6H2,(H,15,16)
InChIKeyADOQUCFPBXLRQS-UHFFFAOYSA-N
XLogP2.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid (CID 43140655) is 5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)CC2CCCO2)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid?
The InChIKey is ADOQUCFPBXLRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO5S/c13-7-4-9(12(15)16)11(14)10(5-7)20(17,18)6-8-2-1-3-19-8/h4-5,8H,1-3,6H2,(H,15,16).
What are the key properties of 5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid?
5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid has a molecular weight of 322.74 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(oxolan-2-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43140655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).