4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C17H13F4O5S- — CID 58364160

IUPAC4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C17H14F4O5S/c1-3-8(2)9-4-6-10(7-5-9)17(22)26-15-11(18)13(20)16(27(23,24)25)14(21)12(15)19/h4-8H,3H2,1-2H3,(H,23,24,25)/p-1
InChIKeyBAPZYZSTVOYKRM-UHFFFAOYSA-M
MW405.35 g/mol
LogP3.88
Rot. Bonds5

About 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 58364160) has the molecular formula C17H13F4O5S- and a molecular weight of 405.35 g/mol. Its IUPAC name is 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID58364160
Molecular FormulaC17H13F4O5S-
Molecular Weight405.35 g/mol
Exact Mass405.04
IUPAC Name4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C17H14F4O5S/c1-3-8(2)9-4-6-10(7-5-9)17(22)26-15-11(18)13(20)16(27(23,24)25)14(21)12(15)19/h4-8H,3H2,1-2H3,(H,23,24,25)/p-1
InChIKeyBAPZYZSTVOYKRM-UHFFFAOYSA-M
XLogP3.88
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

amino 4-butan-2-ylbenzoate
CID 89484351
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)
CID 159296034
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate
CID 176774446
4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 171721962
2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2669904
4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 58364160) is 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is CCC(C)c1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.
What is the InChIKey of 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is BAPZYZSTVOYKRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F4O5S/c1-3-8(2)9-4-6-10(7-5-9)17(22)26-15-11(18)13(20)16(27(23,24)25)14(21)12(15)19/h4-8H,3H2,1-2H3,(H,23,24,25)/p-1.
What are the key properties of 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 405.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 58364160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).