disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate

C30H22F18Na2O8S2 — CID 102511173

IUPACdisodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate
SMILESO=C(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(CCCCCCC(C(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C30H24F18O8S2.2Na/c31-23(32,25(35,36)27(39,40)29(43,44)45)17-11-7-15(8-12-17)21(49)19(57(51,52)53)5-3-1-2-4-6-20(58(54,55)56)22(50)16-9-13-18(14-10-16)24(33,34)26(37,38)28(41,42)30(46,47)48;;/h7-14,19-20H,1-6H2,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2
InChIKeyRYJARCJYIQZCBZ-UHFFFAOYSA-L
MW962.58 g/mol
LogP2.78
Rot. Bonds19

About disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate

disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate (PubChem CID 102511173) has the molecular formula C30H22F18Na2O8S2 and a molecular weight of 962.58 g/mol. Its IUPAC name is disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate.

Molecular Properties

Compound Namedisodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate
PubChem CID102511173
Molecular FormulaC30H22F18Na2O8S2
Molecular Weight962.58 g/mol
Exact Mass962.03
IUPAC Namedisodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate
SMILESO=C(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(CCCCCCC(C(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C30H24F18O8S2.2Na/c31-23(32,25(35,36)27(39,40)29(43,44)45)17-11-7-15(8-12-17)21(49)19(57(51,52)53)5-3-1-2-4-6-20(58(54,55)56)22(50)16-9-13-18(14-10-16)24(33,34)26(37,38)28(41,42)30(46,47)48;;/h7-14,19-20H,1-6H2,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2
InChIKeyRYJARCJYIQZCBZ-UHFFFAOYSA-L
XLogP2.78
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500962.58
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate?
The IUPAC name of disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate (CID 102511173) is disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate.
What is the SMILES notation for disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate?
The canonical SMILES for disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate is O=C(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(CCCCCCC(C(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate?
The InChIKey is RYJARCJYIQZCBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H24F18O8S2.2Na/c31-23(32,25(35,36)27(39,40)29(43,44)45)17-11-7-15(8-12-17)21(49)19(57(51,52)53)5-3-1-2-4-6-20(58(54,55)56)22(50)16-9-13-18(14-10-16)24(33,34)26(37,38)28(41,42)30(46,47)48;;/h7-14,19-20H,1-6H2,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2.
What are the key properties of disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate?
disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate has a molecular weight of 962.58 g/mol, XLogP of 2.78, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate is sourced from PubChem (CID 102511173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).