2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid

C16H14Cl2O5S — CID 54587659

IUPAC2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(Cl)c1
InChIInChI=1S/C16H14Cl2O5S/c1-2-24(21,22)11-4-5-12(14(18)8-11)13-7-10(17)3-6-15(13)23-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyCNMBRSATMDIDOG-UHFFFAOYSA-N
MW389.26 g/mol
LogP3.92
Rot. Bonds6

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

2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid (PubChem CID 54587659) has the molecular formula C16H14Cl2O5S and a molecular weight of 389.26 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid
PubChem CID54587659
Molecular FormulaC16H14Cl2O5S
Molecular Weight389.26 g/mol
Exact Mass387.99
IUPAC Name2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(Cl)c1
InChIInChI=1S/C16H14Cl2O5S/c1-2-24(21,22)11-4-5-12(14(18)8-11)13-7-10(17)3-6-15(13)23-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyCNMBRSATMDIDOG-UHFFFAOYSA-N
XLogP3.92
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Chloro-2-((2-fluoro-5-(propylsulfonyl)phenyl)ethynyl)phenoxy)acetic acid
CID 56589600
(4-Chloro-2-((2-methyl-5-(propylsulfonyl)phenyl)ethynyl)phenoxy)acetic acid
CID 46853755
2-(2''-Chloro-4''-(ethylsulfonyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54583733
2-[2-(2-Chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54581776
2-(2'',5-Dichloro-4''-(methylsulfonyl)biphenyl-2-yloxy)acetic acid
CID 54586637
(2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
CID 54586638
3-(4-Chloro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10363144
2-(5-Chloro-4''-(ethylsulfonyl)-2''-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 11189402
2-[4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11211156
{[5-Chloro-4'-(ethylsulfonyl)biphenyl-2-yl]oxy}acetic acid
CID 11325699
2-(5-Chloro-4''-(ethylsulfonyl)-2''-methylbiphenyl-2-yloxy)acetic acid
CID 11326126
2-[4-Chloro-2-[2-[4-(4-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 46865197

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid (CID 54587659) is 2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid is CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid?
The InChIKey is CNMBRSATMDIDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O5S/c1-2-24(21,22)11-4-5-12(14(18)8-11)13-7-10(17)3-6-15(13)23-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid?
2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid has a molecular weight of 389.26 g/mol, XLogP of 3.92, 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-(2-chloro-4-ethylsulfonylphenyl)phenoxy]acetic acid is sourced from PubChem (CID 54587659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).