2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid

C19H22O7S — CID 86605511

IUPAC2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid
SMILESCc1cc(OCCOS(C)(=O)=O)cc(C)c1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C19H22O7S/c1-13-10-17(24-8-9-26-27(3,22)23)11-14(2)19(13)15-4-6-16(7-5-15)25-12-18(20)21/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,21)
InChIKeyKWBVMOWNRIHFAR-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.79
Rot. Bonds9

About 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid

2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid (PubChem CID 86605511) has the molecular formula C19H22O7S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid
PubChem CID86605511
Molecular FormulaC19H22O7S
Molecular Weight394.45 g/mol
Exact Mass394.11
IUPAC Name2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid
SMILESCc1cc(OCCOS(C)(=O)=O)cc(C)c1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C19H22O7S/c1-13-10-17(24-8-9-26-27(3,22)23)11-14(2)19(13)15-4-6-16(7-5-15)25-12-18(20)21/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,21)
InChIKeyKWBVMOWNRIHFAR-UHFFFAOYSA-N
XLogP2.79
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
2-[4-(3,5-dimethylphenyl)phenoxy]acetic acid
CID 66680223
2-(3,4-dichlorophenoxy)ethyl methanesulfonate
CID 150853890
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[4-(5-chloro-2-methylphenyl)phenoxy]acetic acid
CID 82039313
2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid
CID 82039012
ethane;2-(3-fluoro-4-methylphenoxy)acetic acid
CID 155714293
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
2-[2-[4-[2-(carboxymethoxy)ethoxy]phenoxy]ethoxy]acetic acid
CID 15307009
lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid
CID 161400826
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid (CID 86605511) is 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid is Cc1cc(OCCOS(C)(=O)=O)cc(C)c1-c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid?
The InChIKey is KWBVMOWNRIHFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O7S/c1-13-10-17(24-8-9-26-27(3,22)23)11-14(2)19(13)15-4-6-16(7-5-15)25-12-18(20)21/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid?
2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid has a molecular weight of 394.45 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-dimethyl-4-(2-methylsulfonyloxyethoxy)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 86605511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).