sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate

C21H26F3NaO5S — CID 101088238

IUPACsodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(F)c([O-])c(S(=O)(=O)O)c(F)c1F.[Na+]
InChIInChI=1S/C21H27F3O5S.Na/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-29-20-16(22)17(23)21(30(26,27)28)19(25)18(20)24;/h7,9,11,25H,5-6,8,10,12H2,1-4H3,(H,26,27,28);/q;+1/p-1/b14-9+,15-11+;
InChIKeyVXTPJNVZMSRODL-NDHHSALASA-M
MW470.49 g/mol
LogP2.23
Rot. Bonds10

About sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate

sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate (PubChem CID 101088238) has the molecular formula C21H26F3NaO5S and a molecular weight of 470.49 g/mol. Its IUPAC name is sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate.

Molecular Properties

Compound Namesodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate
PubChem CID101088238
Molecular FormulaC21H26F3NaO5S
Molecular Weight470.49 g/mol
Exact Mass470.14
IUPAC Namesodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(F)c([O-])c(S(=O)(=O)O)c(F)c1F.[Na+]
InChIInChI=1S/C21H27F3O5S.Na/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-29-20-16(22)17(23)21(30(26,27)28)19(25)18(20)24;/h7,9,11,25H,5-6,8,10,12H2,1-4H3,(H,26,27,28);/q;+1/p-1/b14-9+,15-11+;
InChIKeyVXTPJNVZMSRODL-NDHHSALASA-M
XLogP2.23
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol
CID 10738414
2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid
CID 10765373
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
1,3,5-trimethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 59672021
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
CID 71736876
disodium;[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphate
CID 11791843
dilithium;[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 155290577
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
CID 25245635
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 146014787
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
4,6-dihydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzaldehyde
CID 162977247
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254

Frequently Asked Questions

What is the IUPAC name of sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate?
The IUPAC name of sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate (CID 101088238) is sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate.
What is the SMILES notation for sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate?
The canonical SMILES for sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate is CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(F)c([O-])c(S(=O)(=O)O)c(F)c1F.[Na+].
What is the InChIKey of sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate?
The InChIKey is VXTPJNVZMSRODL-NDHHSALASA-M. The full InChI is InChI=1S/C21H27F3O5S.Na/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-29-20-16(22)17(23)21(30(26,27)28)19(25)18(20)24;/h7,9,11,25H,5-6,8,10,12H2,1-4H3,(H,26,27,28);/q;+1/p-1/b14-9+,15-11+;.
What are the key properties of sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate?
sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate has a molecular weight of 470.49 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate is sourced from PubChem (CID 101088238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).