3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate

C19H31F6O5S- — CID 140854748

IUPAC3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H32F6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(26)30-17(18(20,21)22,19(23,24)25)15-31(27,28)29/h2-15H2,1H3,(H,27,28,29)/p-1
InChIKeyXVKPIGIULKZBHT-UHFFFAOYSA-M
MW485.51 g/mol
LogP6.03
Rot. Bonds16

About 3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854748) has the molecular formula C19H31F6O5S- and a molecular weight of 485.51 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140854748
Molecular FormulaC19H31F6O5S-
Molecular Weight485.51 g/mol
Exact Mass485.18
IUPAC Name3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H32F6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(26)30-17(18(20,21)22,19(23,24)25)15-31(27,28)29/h2-15H2,1H3,(H,27,28,29)/p-1
InChIKeyXVKPIGIULKZBHT-UHFFFAOYSA-M
XLogP6.03
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-decanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854784
2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
2-fluoropropan-2-yl hexadecanoate
CID 175252629
1,1,2,2,3,3,3-heptafluoropropyl octacosanoate
CID 54123311
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
CID 20979428
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923
3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 153308380
disodium;hexadecanoyl hexadecanoate;sulfate
CID 175257807
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
1,1-diaminoethyl octadecanoate
CID 18692830
2-dodecanoyloxypropane-2-sulfonic acid
CID 141350356

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate (CID 140854748) is 3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate is CCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is XVKPIGIULKZBHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32F6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(26)30-17(18(20,21)22,19(23,24)25)15-31(27,28)29/h2-15H2,1H3,(H,27,28,29)/p-1.
What are the key properties of 3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 485.51 g/mol, XLogP of 6.03, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140854748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).