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

C19H18F5O6S- — CID 58363945

IUPAC2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
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)/p-1
InChIKeyCWCHEXLCTRVHNT-UHFFFAOYSA-M
MW469.40 g/mol
LogP4.34
Rot. Bonds8

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

2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 58363945) has the molecular formula C19H18F5O6S- and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID58363945
Molecular FormulaC19H18F5O6S-
Molecular Weight469.40 g/mol
Exact Mass469.07
IUPAC Name2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
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)/p-1
InChIKeyCWCHEXLCTRVHNT-UHFFFAOYSA-M
XLogP4.34
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate with MolForge

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Related Compounds

ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate
CID 162411443
2-Naphthyl 2,3,3,3-tetrafluoro-2-methoxypropanoate
CID 4436787
2-[2-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)phenoxy]acetic Acid
CID 11326346
(+/-)-Methyl 2-(6-methoxy-2-naphthylmethoxy)-3,3,3-trifluoro-2-methylpropionate
CID 13384290
(+/-)-2-(6-Methoxy-2-naphthylmethoxy)-3,3,3-trifluoro-2-methylpropionic acid
CID 13384291
(6-Ethylnaphthalen-2-yl) 3,3-difluoro-2-methylpropanoate
CID 20335165
[6-(Trifluoromethyl)naphthalen-2-yl] 3,3-difluoro-2-methylpropanoate
CID 20335271
2-(2-Naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57673422
2-(2-Naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57673423
2-Naphthalen-2-yloxyethyl 3,3,3-trifluoro-2-oxidoperoxysulfanyl-2-(trifluoromethyl)propanoate
CID 57673506
2-Naphthalen-2-yloxyethyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
CID 57673507
2-Naphthalen-2-yloxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57673524

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-sulfonate?
The IUPAC name of 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 58363945) is 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate 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-sulfonate?
The InChIKey is CWCHEXLCTRVHNT-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 469.40 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-sulfonate is sourced from PubChem (CID 58363945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).