2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid

C17H17ClO5S — CID 11326126

IUPAC2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C)c1
InChIInChI=1S/C17H17ClO5S/c1-3-24(21,22)13-5-6-14(11(2)8-13)15-9-12(18)4-7-16(15)23-10-17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyLTELLSHJEKDTRM-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.57
Rot. Bonds6

About 2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid

2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid (PubChem CID 11326126) has the molecular formula C17H17ClO5S and a molecular weight of 368.84 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid
PubChem CID11326126
Molecular FormulaC17H17ClO5S
Molecular Weight368.84 g/mol
Exact Mass368.05
IUPAC Name2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C)c1
InChIInChI=1S/C17H17ClO5S/c1-3-24(21,22)13-5-6-14(11(2)8-13)15-9-12(18)4-7-16(15)23-10-17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyLTELLSHJEKDTRM-UHFFFAOYSA-N
XLogP3.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid (CID 11326126) is 2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid is CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid?
The InChIKey is LTELLSHJEKDTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5S/c1-3-24(21,22)13-5-6-14(11(2)8-13)15-9-12(18)4-7-16(15)23-10-17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid?
2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid has a molecular weight of 368.84 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid is sourced from PubChem (CID 11326126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).