2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid

C21H26F2O8S — CID 166895840

IUPAC2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESCCC(O)(CC)Cc1ccc2c(COCC(=O)OC(O)C(F)(F)S(=O)(=O)O)cccc2c1
InChIInChI=1S/C21H26F2O8S/c1-3-20(26,4-2)11-14-8-9-17-15(10-14)6-5-7-16(17)12-30-13-18(24)31-19(25)21(22,23)32(27,28)29/h5-10,19,25-26H,3-4,11-13H2,1-2H3,(H,27,28,29)
InChIKeyPTJVMTHQIIRMLJ-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.79
Rot. Bonds11

About 2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid

2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid (PubChem CID 166895840) has the molecular formula C21H26F2O8S and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
PubChem CID166895840
Molecular FormulaC21H26F2O8S
Molecular Weight476.49 g/mol
Exact Mass476.13
IUPAC Name2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESCCC(O)(CC)Cc1ccc2c(COCC(=O)OC(O)C(F)(F)S(=O)(=O)O)cccc2c1
InChIInChI=1S/C21H26F2O8S/c1-3-20(26,4-2)11-14-8-9-17-15(10-14)6-5-7-16(17)12-30-13-18(24)31-19(25)21(22,23)32(27,28)29/h5-10,19,25-26H,3-4,11-13H2,1-2H3,(H,27,28,29)
InChIKeyPTJVMTHQIIRMLJ-UHFFFAOYSA-N
XLogP2.79
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid (CID 166895840) is 2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid is CCC(O)(CC)Cc1ccc2c(COCC(=O)OC(O)C(F)(F)S(=O)(=O)O)cccc2c1.
What is the InChIKey of 2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The InChIKey is PTJVMTHQIIRMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O8S/c1-3-20(26,4-2)11-14-8-9-17-15(10-14)6-5-7-16(17)12-30-13-18(24)31-19(25)21(22,23)32(27,28)29/h5-10,19,25-26H,3-4,11-13H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid has a molecular weight of 476.49 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 166895840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).