sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate

C16H23F6NaO9S — CID 46222188

IUPACsodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate
SMILESO=C(CC(C(=O)OCCCCCOC(F)(F)F)S(=O)(=O)[O-])OCCCCCOC(F)(F)F.[Na+]
InChIInChI=1S/C16H24F6O9S.Na/c17-15(18,19)30-9-5-1-3-7-28-13(23)11-12(32(25,26)27)14(24)29-8-4-2-6-10-31-16(20,21)22;/h12H,1-11H2,(H,25,26,27);/q;+1/p-1
InChIKeyJCSIFGXHWWPHPA-UHFFFAOYSA-M
MW528.40 g/mol
LogP-0.21
Rot. Bonds16

About sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate

sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate (PubChem CID 46222188) has the molecular formula C16H23F6NaO9S and a molecular weight of 528.40 g/mol. Its IUPAC name is sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate
PubChem CID46222188
Molecular FormulaC16H23F6NaO9S
Molecular Weight528.40 g/mol
Exact Mass528.09
IUPAC Namesodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate
SMILESO=C(CC(C(=O)OCCCCCOC(F)(F)F)S(=O)(=O)[O-])OCCCCCOC(F)(F)F.[Na+]
InChIInChI=1S/C16H24F6O9S.Na/c17-15(18,19)30-9-5-1-3-7-28-13(23)11-12(32(25,26)27)14(24)29-8-4-2-6-10-31-16(20,21)22;/h12H,1-11H2,(H,25,26,27);/q;+1/p-1
InChIKeyJCSIFGXHWWPHPA-UHFFFAOYSA-M
XLogP-0.21
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate
CID 20777483
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate
CID 132607077
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide
CID 88651036
sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate
CID 23669128
sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate
CID 158902162
sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate
CID 101440044
5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid
CID 58271632
sodium 1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662

Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate?
The IUPAC name of sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate (CID 46222188) is sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate.
What is the SMILES notation for sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate?
The canonical SMILES for sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate is O=C(CC(C(=O)OCCCCCOC(F)(F)F)S(=O)(=O)[O-])OCCCCCOC(F)(F)F.[Na+].
What is the InChIKey of sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate?
The InChIKey is JCSIFGXHWWPHPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24F6O9S.Na/c17-15(18,19)30-9-5-1-3-7-28-13(23)11-12(32(25,26)27)14(24)29-8-4-2-6-10-31-16(20,21)22;/h12H,1-11H2,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate?
sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate has a molecular weight of 528.40 g/mol, XLogP of -0.21, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate is sourced from PubChem (CID 46222188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).