5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate

C16H20F3O5S- — CID 176774446

IUPAC5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate
SMILESCCC(C)c1ccc(C(=O)OCCC(F)C(F)(F)CS(=O)(=O)[O-])cc1
InChIInChI=1S/C16H21F3O5S/c1-3-11(2)12-4-6-13(7-5-12)15(20)24-9-8-14(17)16(18,19)10-25(21,22)23/h4-7,11,14H,3,8-10H2,1-2H3,(H,21,22,23)/p-1
InChIKeyHVMRFZNBTUYXRK-UHFFFAOYSA-M
MW381.39 g/mol
LogP3.27
Rot. Bonds9

About 5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate

5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate (PubChem CID 176774446) has the molecular formula C16H20F3O5S- and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate.

Molecular Properties

Compound Name5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate
PubChem CID176774446
Molecular FormulaC16H20F3O5S-
Molecular Weight381.39 g/mol
Exact Mass381.10
IUPAC Name5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate
SMILESCCC(C)c1ccc(C(=O)OCCC(F)C(F)(F)CS(=O)(=O)[O-])cc1
InChIInChI=1S/C16H21F3O5S/c1-3-11(2)12-4-6-13(7-5-12)15(20)24-9-8-14(17)16(18,19)10-25(21,22)23/h4-7,11,14H,3,8-10H2,1-2H3,(H,21,22,23)/p-1
InChIKeyHVMRFZNBTUYXRK-UHFFFAOYSA-M
XLogP3.27
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
amino 4-butan-2-ylbenzoate
CID 89484351
4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
CID 165052058
1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid
CID 166895711
4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
CID 135209714
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
3-hydroxypentyl 4-aminobenzoate
CID 142742949
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58364046
2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate
CID 59779762

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate?
The IUPAC name of 5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate (CID 176774446) is 5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate.
What is the SMILES notation for 5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate?
The canonical SMILES for 5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate is CCC(C)c1ccc(C(=O)OCCC(F)C(F)(F)CS(=O)(=O)[O-])cc1.
What is the InChIKey of 5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate?
The InChIKey is HVMRFZNBTUYXRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21F3O5S/c1-3-11(2)12-4-6-13(7-5-12)15(20)24-9-8-14(17)16(18,19)10-25(21,22)23/h4-7,11,14H,3,8-10H2,1-2H3,(H,21,22,23)/p-1.
What are the key properties of 5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate?
5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate has a molecular weight of 381.39 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate is sourced from PubChem (CID 176774446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).