3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid

C17H31F3O5S — CID 158236420

IUPAC3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid
SMILESCC(C)CCCCCCCCCC(=O)OC(C)(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C17H31F3O5S/c1-14(2)11-9-7-5-4-6-8-10-12-15(21)25-16(3,17(18,19)20)13-26(22,23)24/h14H,4-13H2,1-3H3,(H,22,23,24)
InChIKeyDWSMPUVJYSZXHI-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.91
Rot. Bonds13

About 3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid

3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid (PubChem CID 158236420) has the molecular formula C17H31F3O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid
PubChem CID158236420
Molecular FormulaC17H31F3O5S
Molecular Weight404.49 g/mol
Exact Mass404.18
IUPAC Name3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid
SMILESCC(C)CCCCCCCCCC(=O)OC(C)(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C17H31F3O5S/c1-14(2)11-9-7-5-4-6-8-10-12-15(21)25-16(3,17(18,19)20)13-26(22,23)24/h14H,4-13H2,1-3H3,(H,22,23,24)
InChIKeyDWSMPUVJYSZXHI-UHFFFAOYSA-N
XLogP4.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.91
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

2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260
2-(10-methylundecanoyloxy)ethanesulfonic acid
CID 160680621
3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
CID 165080654
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
methyl 21-methyldocosanoate
CID 14178788
tert-butyl 3-(7-methyloctylamino)propanoate
CID 114004290
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 153308380
7-methyl-N-(trifluoromethylsulfonyl)octanamide
CID 146494618
sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid
CID 173417770
9-methyldecyl 13-methyltetradecanoate
CID 139914399
bis(7-methyloctanoyloxy)lead
CID 140563375

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid (CID 158236420) is 3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid is CC(C)CCCCCCCCCC(=O)OC(C)(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid?
The InChIKey is DWSMPUVJYSZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3O5S/c1-14(2)11-9-7-5-4-6-8-10-12-15(21)25-16(3,17(18,19)20)13-26(22,23)24/h14H,4-13H2,1-3H3,(H,22,23,24).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid?
3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid has a molecular weight of 404.49 g/mol, XLogP of 4.91, 13 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-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 158236420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).