2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate

C19H19F4O8S2- — CID 58571906

IUPAC2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCC(C)c1ccc2cc(C(=O)OCCOS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C19H20F4O8S2/c1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)17(24)30-8-9-31-33(28,29)19(22,23)18(20,21)32(25,26)27/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,26,27)/p-1
InChIKeyGPUDBIVHGRXMMF-UHFFFAOYSA-M
MW515.48 g/mol
LogP3.59
Rot. Bonds10

About 2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate

2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 58571906) has the molecular formula C19H19F4O8S2- and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID58571906
Molecular FormulaC19H19F4O8S2-
Molecular Weight515.48 g/mol
Exact Mass515.05
IUPAC Name2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCC(C)c1ccc2cc(C(=O)OCCOS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C19H20F4O8S2/c1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)17(24)30-8-9-31-33(28,29)19(22,23)18(20,21)32(25,26)27/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,26,27)/p-1
InChIKeyGPUDBIVHGRXMMF-UHFFFAOYSA-M
XLogP3.59
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Diethylhexyl 2,6-naphthalate
CID 9954918
Hexyl 2-naphthoate
CID 22123818
2,2,3,3-Tetrafluoropropyl naphthalene-2-carboxylate
CID 2132308
2-Naphthoic acid, 2,2,2-trifluoroethyl ester
CID 14345173
3,3,3-Trifluoropropyl naphthalene-2-carboxylate
CID 134968799
Ethyl 7-(4-(trifluoromethyl)phenyl)-2-naphthoate
CID 171990149
1-Naphthoic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91722389
4-Fluoropentyl naphthalene-2-carboxylate
CID 154713380
5-Fluorohexyl naphthalene-2-carboxylate
CID 154715027
10-Fluoroundecyl naphthalene-2-carboxylate
CID 154715028
3-Fluorobutyl naphthalene-2-carboxylate
CID 154715188
(3-Fluoro-3-methylbutyl) naphthalene-2-carboxylate
CID 164683806

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate (CID 58571906) is 2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate is CCC(C)c1ccc2cc(C(=O)OCCOS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1.
What is the InChIKey of 2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is GPUDBIVHGRXMMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F4O8S2/c1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)17(24)30-8-9-31-33(28,29)19(22,23)18(20,21)32(25,26)27/h4-7,10-12H,3,8-9H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate?
2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 515.48 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 58571906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).