3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid

C16H23FO7S — CID 166974918

IUPAC3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid
SMILESCc1c(C)c(S(=O)O)c(C)c(F)c1OC(=O)CCOCCOCCO
InChIInChI=1S/C16H23FO7S/c1-10-11(2)16(25(20)21)12(3)14(17)15(10)24-13(19)4-6-22-8-9-23-7-5-18/h18H,4-9H2,1-3H3,(H,20,21)
InChIKeyYGTGZCFUSKVKII-UHFFFAOYSA-N
MW378.42 g/mol
LogP1.65
Rot. Bonds10

About 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid

3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid (PubChem CID 166974918) has the molecular formula C16H23FO7S and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid
PubChem CID166974918
Molecular FormulaC16H23FO7S
Molecular Weight378.42 g/mol
Exact Mass378.11
IUPAC Name3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid
SMILESCc1c(C)c(S(=O)O)c(C)c(F)c1OC(=O)CCOCCOCCO
InChIInChI=1S/C16H23FO7S/c1-10-11(2)16(25(20)21)12(3)14(17)15(10)24-13(19)4-6-22-8-9-23-7-5-18/h18H,4-9H2,1-3H3,(H,20,21)
InChIKeyYGTGZCFUSKVKII-UHFFFAOYSA-N
XLogP1.65
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate
CID 166974917
(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate
CID 166479446
(2,3,4,5,6-pentafluorophenyl) 3-[2-(4-methyl-3-oxopentoxy)ethoxy]propanoate
CID 140621862
(2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate
CID 118796279
[dihydroxy-[2,3,5,6-tetrafluoro-4-[3-(2-methoxyethoxy)propanoyloxy]phenyl]-λ4-sulfanyl]oxidanium
CID 163402826
ethyl 3-(2-hydroxyethoxy)propanoate
CID 22394031
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171587033
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90119172
(2,3,4,5,6-pentafluorophenyl) 3-[2-(3-cyclooctyl-3-oxopropoxy)ethoxy]propanoate
CID 138457265
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 166068892
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
CID 169018944
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176973015

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid?
The IUPAC name of 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid (CID 166974918) is 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid.
What is the SMILES notation for 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid?
The canonical SMILES for 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid is Cc1c(C)c(S(=O)O)c(C)c(F)c1OC(=O)CCOCCOCCO.
What is the InChIKey of 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid?
The InChIKey is YGTGZCFUSKVKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO7S/c1-10-11(2)16(25(20)21)12(3)14(17)15(10)24-13(19)4-6-22-8-9-23-7-5-18/h18H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid?
3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid has a molecular weight of 378.42 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinic acid is sourced from PubChem (CID 166974918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).