2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid

C15H13ClO6S2 — CID 11326709

IUPAC2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid
SMILESCS(=O)(=O)c1ccc(S(=O)c2cc(Cl)ccc2OCC(=O)O)cc1
InChIInChI=1S/C15H13ClO6S2/c1-24(20,21)12-5-3-11(4-6-12)23(19)14-8-10(16)2-7-13(14)22-9-15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyPVEGPGIMLMOMHO-UHFFFAOYSA-N
MW388.85 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid

2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid (PubChem CID 11326709) has the molecular formula C15H13ClO6S2 and a molecular weight of 388.85 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid
PubChem CID11326709
Molecular FormulaC15H13ClO6S2
Molecular Weight388.85 g/mol
Exact Mass387.98
IUPAC Name2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid
SMILESCS(=O)(=O)c1ccc(S(=O)c2cc(Cl)ccc2OCC(=O)O)cc1
InChIInChI=1S/C15H13ClO6S2/c1-24(20,21)12-5-3-11(4-6-12)23(19)14-8-10(16)2-7-13(14)22-9-15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyPVEGPGIMLMOMHO-UHFFFAOYSA-N
XLogP2.37
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenoxy)phenoxy]acetic acid
CID 11338670
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid
CID 11773171
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
2-[4-chloro-2-[2-methyl-5-(propan-2-ylsulfamoyl)phenyl]phenoxy]acetic acid
CID 70673214
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid (CID 11326709) is 2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid is CS(=O)(=O)c1ccc(S(=O)c2cc(Cl)ccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid?
The InChIKey is PVEGPGIMLMOMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO6S2/c1-24(20,21)12-5-3-11(4-6-12)23(19)14-8-10(16)2-7-13(14)22-9-15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid?
2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid has a molecular weight of 388.85 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid is sourced from PubChem (CID 11326709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).