2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C16H11F5O8S2 — CID 129070720

IUPAC2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H11F5O8S2/c17-15(18,19)14(16(20,21)31(25,26)27)28-13(22)10-6-8-11(9-7-10)29-30(23,24)12-4-2-1-3-5-12/h1-9,14H,(H,25,26,27)
InChIKeyGRBDSGYYUGVWTG-UHFFFAOYSA-N
MW490.38 g/mol
LogP3.02
Rot. Bonds7

About 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 129070720) has the molecular formula C16H11F5O8S2 and a molecular weight of 490.38 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID129070720
Molecular FormulaC16H11F5O8S2
Molecular Weight490.38 g/mol
Exact Mass489.98
IUPAC Name2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H11F5O8S2/c17-15(18,19)14(16(20,21)31(25,26)27)28-13(22)10-6-8-11(9-7-10)29-30(23,24)12-4-2-1-3-5-12/h1-9,14H,(H,25,26,27)
InChIKeyGRBDSGYYUGVWTG-UHFFFAOYSA-N
XLogP3.02
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(styrylsulfonyloxy)benzoate
CID 5863774
Methyl 4-[(4-methylbenzenesulfonyl)oxy]benzoate
CID 1771995
Methyl 4-(benzenesulfonyloxy)benzoate
CID 2901982
4-[3-(Trifluoromethyl)phenyl]sulfonyloxybenzoic acid
CID 8903073
4-(Nonafluorobutylsulfonyloxy)benzoic acid ethyl ester
CID 10789614
Benzoic acid, 4-[[(trifluoromethyl)sulfonyl]oxy]-, ethyl ester
CID 11120057
Ethyl 4-(4-methylphenyl)sulfonyloxybenzoate
CID 1772310
Cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate
CID 44518389
4-(Trifluoromethylsulfonyloxy)benzoic acid butyl ester
CID 101959814
Ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 134998154
5,5-Difluoro-5-(phenylsulfonyl)pentyl 4-methoxybenzoate
CID 163297773
Butyl 4-(4-fluorophenyl)sulfonyloxybenzoate
CID 1750187

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 129070720) is 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is GRBDSGYYUGVWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O8S2/c17-15(18,19)14(16(20,21)31(25,26)27)28-13(22)10-6-8-11(9-7-10)29-30(23,24)12-4-2-1-3-5-12/h1-9,14H,(H,25,26,27).
What are the key properties of 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 490.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).