2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid

C11H13ClO5S — CID 14745488

IUPAC2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid
SMILESCCOc1c(S(=O)(=O)CC)ccc(C(=O)O)c1Cl
InChIInChI=1S/C11H13ClO5S/c1-3-17-10-8(18(15,16)4-2)6-5-7(9(10)12)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyMTRWJDMLVHGZEX-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.23
Rot. Bonds5

About 2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid

2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid (PubChem CID 14745488) has the molecular formula C11H13ClO5S and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid
PubChem CID14745488
Molecular FormulaC11H13ClO5S
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Name2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid
SMILESCCOc1c(S(=O)(=O)CC)ccc(C(=O)O)c1Cl
InChIInChI=1S/C11H13ClO5S/c1-3-17-10-8(18(15,16)4-2)6-5-7(9(10)12)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyMTRWJDMLVHGZEX-UHFFFAOYSA-N
XLogP2.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid (CID 14745488) is 2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid is CCOc1c(S(=O)(=O)CC)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid?
The InChIKey is MTRWJDMLVHGZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5S/c1-3-17-10-8(18(15,16)4-2)6-5-7(9(10)12)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid?
2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid has a molecular weight of 292.74 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethoxy-4-ethylsulfonylbenzoic acid is sourced from PubChem (CID 14745488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).