2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C19H19F5O6S — CID 58363946

IUPAC2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C19H19F5O6S/c1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)30-16(25)10-29-17(18(20,21)22)19(23,24)31(26,27)28/h4-9,11,17H,3,10H2,1-2H3,(H,26,27,28)
InChIKeyCWCHEXLCTRVHNT-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.69
Rot. Bonds8

About 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 58363946) has the molecular formula C19H19F5O6S and a molecular weight of 470.41 g/mol. Its IUPAC name is 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID58363946
Molecular FormulaC19H19F5O6S
Molecular Weight470.41 g/mol
Exact Mass470.08
IUPAC Name2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C19H19F5O6S/c1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)30-16(25)10-29-17(18(20,21)22)19(23,24)31(26,27)28/h4-9,11,17H,3,10H2,1-2H3,(H,26,27,28)
InChIKeyCWCHEXLCTRVHNT-UHFFFAOYSA-N
XLogP4.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 58363946) is 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is CWCHEXLCTRVHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5O6S/c1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)30-16(25)10-29-17(18(20,21)22)19(23,24)31(26,27)28/h4-9,11,17H,3,10H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 470.41 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58363946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).