2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid

C11H12ClFO6S — CID 81461579

IUPAC2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCOCCO)cc(F)c1Cl
InChIInChI=1S/C11H12ClFO6S/c12-10-8(11(15)16)5-7(6-9(10)13)20(17,18)4-3-19-2-1-14/h5-6,14H,1-4H2,(H,15,16)
InChIKeyAWBXOZGDJDDJHJ-UHFFFAOYSA-N
MW326.73 g/mol
LogP0.96
Rot. Bonds7

About 2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid

2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid (PubChem CID 81461579) has the molecular formula C11H12ClFO6S and a molecular weight of 326.73 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
PubChem CID81461579
Molecular FormulaC11H12ClFO6S
Molecular Weight326.73 g/mol
Exact Mass326.00
IUPAC Name2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCOCCO)cc(F)c1Cl
InChIInChI=1S/C11H12ClFO6S/c12-10-8(11(15)16)5-7(6-9(10)13)20(17,18)4-3-19-2-1-14/h5-6,14H,1-4H2,(H,15,16)
InChIKeyAWBXOZGDJDDJHJ-UHFFFAOYSA-N
XLogP0.96
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid (CID 81461579) is 2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)CCOCCO)cc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid?
The InChIKey is AWBXOZGDJDDJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO6S/c12-10-8(11(15)16)5-7(6-9(10)13)20(17,18)4-3-19-2-1-14/h5-6,14H,1-4H2,(H,15,16).
What are the key properties of 2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid?
2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid has a molecular weight of 326.73 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 81461579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).