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

C16H22FO7S- — CID 166974917

IUPAC3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate
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)/p-1
InChIKeyYGTGZCFUSKVKII-UHFFFAOYSA-M
MW377.41 g/mol
LogP1.31
Rot. Bonds10

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

3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate (PubChem CID 166974917) has the molecular formula C16H22FO7S- and a molecular weight of 377.41 g/mol. Its IUPAC name is 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate.

Molecular Properties

Compound Name3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate
PubChem CID166974917
Molecular FormulaC16H22FO7S-
Molecular Weight377.41 g/mol
Exact Mass377.11
IUPAC Name3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate
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)/p-1
InChIKeyYGTGZCFUSKVKII-UHFFFAOYSA-M
XLogP1.31
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate?
The IUPAC name of 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate (CID 166974917) is 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate.
What is the SMILES notation for 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate?
The canonical SMILES for 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate 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-trimethylbenzenesulfinate?
The InChIKey is YGTGZCFUSKVKII-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate?
3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate has a molecular weight of 377.41 g/mol, XLogP of 1.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[2-(2-hydroxyethoxy)ethoxy]propanoyloxy]-2,5,6-trimethylbenzenesulfinate is sourced from PubChem (CID 166974917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).