5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid

C27H44F6O11S — CID 58271632

IUPAC5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid
SMILESCCCCCCCOC(=O)CC(C(=O)OCCCCCCOC(F)(F)F)C(C(=O)OCCCCCCOC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C27H44F6O11S/c1-2-3-4-5-10-15-40-22(34)20-21(24(35)41-16-11-6-8-13-18-43-26(28,29)30)23(45(37,38)39)25(36)42-17-12-7-9-14-19-44-27(31,32)33/h21,23H,2-20H2,1H3,(H,37,38,39)
InChIKeyYLFFWJXIHCDAJL-UHFFFAOYSA-N
MW690.69 g/mol
LogP6.04
Rot. Bonds26

About 5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid

5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid (PubChem CID 58271632) has the molecular formula C27H44F6O11S and a molecular weight of 690.69 g/mol. Its IUPAC name is 5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid.

Molecular Properties

Compound Name5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid
PubChem CID58271632
Molecular FormulaC27H44F6O11S
Molecular Weight690.69 g/mol
Exact Mass690.25
IUPAC Name5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid
SMILESCCCCCCCOC(=O)CC(C(=O)OCCCCCCOC(F)(F)F)C(C(=O)OCCCCCCOC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C27H44F6O11S/c1-2-3-4-5-10-15-40-22(34)20-21(24(35)41-16-11-6-8-13-18-43-26(28,29)30)23(45(37,38)39)25(36)42-17-12-7-9-14-19-44-27(31,32)33/h21,23H,2-20H2,1H3,(H,37,38,39)
InChIKeyYLFFWJXIHCDAJL-UHFFFAOYSA-N
XLogP6.04
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.69
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid
CID 23330080
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate
CID 91396902
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-4-oxobutane-2-sulfonic acid
CID 89364085
1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047
sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate
CID 46222188

Frequently Asked Questions

What is the IUPAC name of 5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid?
The IUPAC name of 5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid (CID 58271632) is 5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid.
What is the SMILES notation for 5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid?
The canonical SMILES for 5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid is CCCCCCCOC(=O)CC(C(=O)OCCCCCCOC(F)(F)F)C(C(=O)OCCCCCCOC(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid?
The InChIKey is YLFFWJXIHCDAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F6O11S/c1-2-3-4-5-10-15-40-22(34)20-21(24(35)41-16-11-6-8-13-18-43-26(28,29)30)23(45(37,38)39)25(36)42-17-12-7-9-14-19-44-27(31,32)33/h21,23H,2-20H2,1H3,(H,37,38,39).
What are the key properties of 5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid?
5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid has a molecular weight of 690.69 g/mol, XLogP of 6.04, 26 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid is sourced from PubChem (CID 58271632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).