3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid

C19H35F3O5S — CID 129061685

IUPAC3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C19H35F3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)27-17(19(20,21)22)16-28(24,25)26/h17H,2-16H2,1H3,(H,24,25,26)
InChIKeyVHPDUVUPBFDVTQ-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.83
Rot. Bonds17

About 3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid

3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid (PubChem CID 129061685) has the molecular formula C19H35F3O5S and a molecular weight of 432.55 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
PubChem CID129061685
Molecular FormulaC19H35F3O5S
Molecular Weight432.55 g/mol
Exact Mass432.22
IUPAC Name3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C19H35F3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)27-17(19(20,21)22)16-28(24,25)26/h17H,2-16H2,1H3,(H,24,25,26)
InChIKeyVHPDUVUPBFDVTQ-UHFFFAOYSA-N
XLogP5.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,3,3-trifluoro-2-[8-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonylamino)octanoyloxy]propane-1-sulfonic acid
CID 159582779
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) dodecanoate
CID 154319228
3,3-di(dodecanoyloxy)propane-1-sulfonic acid
CID 134882479
2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061660
2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260
2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
CID 162607525
dihydroxymethyl nonanoate
CID 118275765
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate
CID 91740449

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid (CID 129061685) is 3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid is CCCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid?
The InChIKey is VHPDUVUPBFDVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)27-17(19(20,21)22)16-28(24,25)26/h17H,2-16H2,1H3,(H,24,25,26).
What are the key properties of 3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid has a molecular weight of 432.55 g/mol, XLogP of 5.83, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid is sourced from PubChem (CID 129061685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).