3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid

C14H15F3O7S — CID 159190488

IUPAC3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid
SMILESCc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C14H15F3O7S/c1-9-3-2-4-10(7-9)13(19)23-6-5-12(18)24-11(14(15,16)17)8-25(20,21)22/h2-4,7,11H,5-6,8H2,1H3,(H,20,21,22)
InChIKeyVBAYWHMSUUGGEF-UHFFFAOYSA-N
MW384.33 g/mol
LogP1.90
Rot. Bonds7

About 3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid

3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid (PubChem CID 159190488) has the molecular formula C14H15F3O7S and a molecular weight of 384.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid
PubChem CID159190488
Molecular FormulaC14H15F3O7S
Molecular Weight384.33 g/mol
Exact Mass384.05
IUPAC Name3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid
SMILESCc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C14H15F3O7S/c1-9-3-2-4-10(7-9)13(19)23-6-5-12(18)24-11(14(15,16)17)8-25(20,21)22/h2-4,7,11H,5-6,8H2,1H3,(H,20,21,22)
InChIKeyVBAYWHMSUUGGEF-UHFFFAOYSA-N
XLogP1.90
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid (CID 159190488) is 3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid is Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid?
The InChIKey is VBAYWHMSUUGGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O7S/c1-9-3-2-4-10(7-9)13(19)23-6-5-12(18)24-11(14(15,16)17)8-25(20,21)22/h2-4,7,11H,5-6,8H2,1H3,(H,20,21,22).
What are the key properties of 3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid?
3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid has a molecular weight of 384.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonic acid is sourced from PubChem (CID 159190488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).