2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid

C26H43F2NO5S2 — CID 11757326

IUPAC2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NCCSc1cc(F)c(OCC(=O)O)c(F)c1
InChIInChI=1S/C26H43F2NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(32,33)29-16-17-35-22-19-23(27)26(24(28)20-22)34-21-25(30)31/h19-20,29H,2-18,21H2,1H3,(H,30,31)
InChIKeyPSQUBPKOMLRADJ-UHFFFAOYSA-N
MW551.76 g/mol
LogP6.92
Rot. Bonds23

About 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid

2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid (PubChem CID 11757326) has the molecular formula C26H43F2NO5S2 and a molecular weight of 551.76 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
PubChem CID11757326
Molecular FormulaC26H43F2NO5S2
Molecular Weight551.76 g/mol
Exact Mass551.26
IUPAC Name2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NCCSc1cc(F)c(OCC(=O)O)c(F)c1
InChIInChI=1S/C26H43F2NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(32,33)29-16-17-35-22-19-23(27)26(24(28)20-22)34-21-25(30)31/h19-20,29H,2-18,21H2,1H3,(H,30,31)
InChIKeyPSQUBPKOMLRADJ-UHFFFAOYSA-N
XLogP6.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.76
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]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-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
CID 142633119
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]-N-hydroxyacetamide
CID 10389184
2-(nonylsulfonylamino)acetic acid
CID 4052547
2-(tetracosylsulfonylamino)acetic acid
CID 101284702
2-[2,6-difluoro-4-[2-(phenylsulfanylamino)ethylsulfanyl]phenoxy]acetamide
CID 145228359
11-(octylsulfonylamino)undecanoic acid
CID 4605614
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid
CID 11744556
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate
CID 142633124
2-(decylsulfonylamino)ethylcarbamic acid
CID 90012721
N-(2-hydroxyethyl)decane-1-sulfonamide
CID 171981376
(E)-10-(hexylsulfamoyl)dec-3-enoic acid
CID 90060320

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid (CID 11757326) is 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid is CCCCCCCCCCCCCCCCS(=O)(=O)NCCSc1cc(F)c(OCC(=O)O)c(F)c1.
What is the InChIKey of 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is PSQUBPKOMLRADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F2NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(32,33)29-16-17-35-22-19-23(27)26(24(28)20-22)34-21-25(30)31/h19-20,29H,2-18,21H2,1H3,(H,30,31).
What are the key properties of 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid?
2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 551.76 g/mol, XLogP of 6.92, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11757326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).