3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate

C16H13F6O5S- — CID 140854859

IUPAC3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(OCCOc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F6O5S/c17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13/h1-7H,8-10H2,(H,23,24,25)/p-1
InChIKeyNOWGRUAJKJICOI-UHFFFAOYSA-M
MW431.33 g/mol
LogP3.64
Rot. Bonds7

About 3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854859) has the molecular formula C16H13F6O5S- and a molecular weight of 431.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140854859
Molecular FormulaC16H13F6O5S-
Molecular Weight431.33 g/mol
Exact Mass431.04
IUPAC Name3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(OCCOc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F6O5S/c17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13/h1-7H,8-10H2,(H,23,24,25)/p-1
InChIKeyNOWGRUAJKJICOI-UHFFFAOYSA-M
XLogP3.64
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-fluorosulfonyloxynaphthalene
CID 14897549
bis(2-naphthalen-1-yloxyethyl) carbonate
CID 57035339
2-(2-naphthalen-1-yloxyethyl)isoquinolin-2-ium
CID 48561391
1-[3-(2,2,2-trifluoroethoxy)propoxy]naphthalene
CID 64764413
1,1,2,2,3,3-hexafluoro-3-naphthalen-1-yloxypropane-1-sulfonate
CID 59344325
2,2,2-trifluoro-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 2063074
1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid
CID 174980094
1-(2-nitroethoxy)naphthalene
CID 1313716
1-(2-propylsulfonylethoxy)naphthalene
CID 106732634
1-(3-chloropropoxy)naphthalene
CID 12685615
2-naphthalen-1-yloxyethyl acetate
CID 23049663
disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate
CID 101449610

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate (CID 140854859) is 3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate is O=S(=O)([O-])CC(OCCOc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is NOWGRUAJKJICOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14F6O5S/c17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13/h1-7H,8-10H2,(H,23,24,25)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 431.33 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140854859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).