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

C17H17F2NO6S2 — CID 10071509

IUPAC2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)NCCSc2cc(F)c(OCC(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H17F2NO6S2/c1-25-11-2-4-13(5-3-11)28(23,24)20-6-7-27-12-8-14(18)17(15(19)9-12)26-10-16(21)22/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,22)
InChIKeyQOXUQFRRCFKSPH-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.51
Rot. Bonds10

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

2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 10071509) has the molecular formula C17H17F2NO6S2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
PubChem CID10071509
Molecular FormulaC17H17F2NO6S2
Molecular Weight433.45 g/mol
Exact Mass433.05
IUPAC Name2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)NCCSc2cc(F)c(OCC(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H17F2NO6S2/c1-25-11-2-4-13(5-3-11)28(23,24)20-6-7-27-12-8-14(18)17(15(19)9-12)26-10-16(21)22/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,22)
InChIKeyQOXUQFRRCFKSPH-UHFFFAOYSA-N
XLogP2.51
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid (CID 10071509) is 2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid is COc1ccc(S(=O)(=O)NCCSc2cc(F)c(OCC(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is QOXUQFRRCFKSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO6S2/c1-25-11-2-4-13(5-3-11)28(23,24)20-6-7-27-12-8-14(18)17(15(19)9-12)26-10-16(21)22/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,22).
What are the key properties of 2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 433.45 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10071509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).