4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate

C19H19F2O6S- — CID 58364032

IUPAC4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate
SMILESCCC(C)c1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C19H20F2O6S/c1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)18(23)27-9-8-17(22)19(20,21)28(24,25)26/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25,26)/p-1
InChIKeyWXSNYOFSHUHFHP-UHFFFAOYSA-M
MW413.42 g/mol
LogP3.61
Rot. Bonds8

About 4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate

4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate (PubChem CID 58364032) has the molecular formula C19H19F2O6S- and a molecular weight of 413.42 g/mol. Its IUPAC name is 4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate.

Molecular Properties

Compound Name4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate
PubChem CID58364032
Molecular FormulaC19H19F2O6S-
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate
SMILESCCC(C)c1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C19H20F2O6S/c1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)18(23)27-9-8-17(22)19(20,21)28(24,25)26/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25,26)/p-1
InChIKeyWXSNYOFSHUHFHP-UHFFFAOYSA-M
XLogP3.61
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethylhexyl 2,6-naphthalate
CID 9954918
ethyl (6E)-5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate
CID 5703369
Butyl naphthalene-2-carboxylate
CID 13547483
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
Methyl 5-methyl-8-propan-2-ylnaphthalene-2-carboxylate
CID 129686005
Ethyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 22002856
Ethyl 6-fluoro-2-naphthoate
CID 68806046
3,3,3-Trifluoropropyl naphthalene-2-carboxylate
CID 134968799
Ethyl 7-fluoro-2-naphthoate
CID 141388093
Ethyl 7-(4-(trifluoromethyl)phenyl)-2-naphthoate
CID 171990149

Frequently Asked Questions

What is the IUPAC name of 4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate?
The IUPAC name of 4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate (CID 58364032) is 4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate.
What is the SMILES notation for 4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate?
The canonical SMILES for 4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate is CCC(C)c1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1.
What is the InChIKey of 4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate?
The InChIKey is WXSNYOFSHUHFHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F2O6S/c1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)18(23)27-9-8-17(22)19(20,21)28(24,25)26/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25,26)/p-1.
What are the key properties of 4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate?
4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate has a molecular weight of 413.42 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate is sourced from PubChem (CID 58364032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).