methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate

C27H45F2NO5S2 — CID 57272139

IUPACmethyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate
SMILESCCCCCCCCCCCCC(CCC)S(=O)(=O)NCC(S)c1cc(F)c(OCC(=O)OC)c(F)c1
InChIInChI=1S/C27H45F2NO5S2/c1-4-6-7-8-9-10-11-12-13-14-16-22(15-5-2)37(32,33)30-19-25(36)21-17-23(28)27(24(29)18-21)35-20-26(31)34-3/h17-18,22,25,30,36H,4-16,19-20H2,1-3H3
InChIKeyVGMHZOUTJYHVPS-UHFFFAOYSA-N
MW565.79 g/mol
LogP6.89
Rot. Bonds21

About methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate

methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate (PubChem CID 57272139) has the molecular formula C27H45F2NO5S2 and a molecular weight of 565.79 g/mol. Its IUPAC name is methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate
PubChem CID57272139
Molecular FormulaC27H45F2NO5S2
Molecular Weight565.79 g/mol
Exact Mass565.27
IUPAC Namemethyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate
SMILESCCCCCCCCCCCCC(CCC)S(=O)(=O)NCC(S)c1cc(F)c(OCC(=O)OC)c(F)c1
InChIInChI=1S/C27H45F2NO5S2/c1-4-6-7-8-9-10-11-12-13-14-16-22(15-5-2)37(32,33)30-19-25(36)21-17-23(28)27(24(29)18-21)35-20-26(31)34-3/h17-18,22,25,30,36H,4-16,19-20H2,1-3H3
InChIKeyVGMHZOUTJYHVPS-UHFFFAOYSA-N
XLogP6.89
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.79
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
CID 57041859
methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate
CID 161085130
methyl 2-(2,6-difluoro-4-formylphenoxy)acetate
CID 79891826
2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
CID 11757326
methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
CID 57291912
methyl 10,13-bis(ethylsulfonyl)octadecanoate
CID 90248552
methyl 3-fluorononanoate
CID 57115724
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene
CID 114753540
[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate
CID 11678392
methyl 9,12-bis(sulfanyl)octadecanoate
CID 170848337

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate (CID 57272139) is methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate is CCCCCCCCCCCCC(CCC)S(=O)(=O)NCC(S)c1cc(F)c(OCC(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate?
The InChIKey is VGMHZOUTJYHVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45F2NO5S2/c1-4-6-7-8-9-10-11-12-13-14-16-22(15-5-2)37(32,33)30-19-25(36)21-17-23(28)27(24(29)18-21)35-20-26(31)34-3/h17-18,22,25,30,36H,4-16,19-20H2,1-3H3.
What are the key properties of methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate?
methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate has a molecular weight of 565.79 g/mol, XLogP of 6.89, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate is sourced from PubChem (CID 57272139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).