2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid

C15H19ClO5S — CID 15906663

IUPAC2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1OCC1CCCC1
InChIInChI=1S/C15H19ClO5S/c1-2-22(19,20)12-8-7-11(15(17)18)13(16)14(12)21-9-10-5-3-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,17,18)
InChIKeyGMEZRHSLWJGFLD-UHFFFAOYSA-N
MW346.83 g/mol
LogP3.40
Rot. Bonds6

About 2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid

2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid (PubChem CID 15906663) has the molecular formula C15H19ClO5S and a molecular weight of 346.83 g/mol. Its IUPAC name is 2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid
PubChem CID15906663
Molecular FormulaC15H19ClO5S
Molecular Weight346.83 g/mol
Exact Mass346.06
IUPAC Name2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1OCC1CCCC1
InChIInChI=1S/C15H19ClO5S/c1-2-22(19,20)12-8-7-11(15(17)18)13(16)14(12)21-9-10-5-3-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,17,18)
InChIKeyGMEZRHSLWJGFLD-UHFFFAOYSA-N
XLogP3.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid (CID 15906663) is 2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid is CCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1OCC1CCCC1.
What is the InChIKey of 2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid?
The InChIKey is GMEZRHSLWJGFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO5S/c1-2-22(19,20)12-8-7-11(15(17)18)13(16)14(12)21-9-10-5-3-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,17,18).
What are the key properties of 2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid?
2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid has a molecular weight of 346.83 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid is sourced from PubChem (CID 15906663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).