disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate

C16H10F18Na2O7S — CID 138609604

IUPACdisodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate
SMILESO=C([O-])C(C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H12F18O7S.2Na/c17-9(18,11(21,22)13(25,26)15(29,30)31)3-1-8(7(37)38,5(6(35)36)42(39,40)41)2-4-10(19,20)12(23,24)14(27,28)16(32,33)34;;/h5H,1-4H2,(H,35,36)(H,37,38)(H,39,40,41);;/q;2*+1/p-2
InChIKeyXVQMDENNWUTGDS-UHFFFAOYSA-L
MW734.26 g/mol
LogP-2.77
Rot. Bonds14

About disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate

disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate (PubChem CID 138609604) has the molecular formula C16H10F18Na2O7S and a molecular weight of 734.26 g/mol. Its IUPAC name is disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate
PubChem CID138609604
Molecular FormulaC16H10F18Na2O7S
Molecular Weight734.26 g/mol
Exact Mass733.97
IUPAC Namedisodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate
SMILESO=C([O-])C(C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H12F18O7S.2Na/c17-9(18,11(21,22)13(25,26)15(29,30)31)3-1-8(7(37)38,5(6(35)36)42(39,40)41)2-4-10(19,20)12(23,24)14(27,28)16(32,33)34;;/h5H,1-4H2,(H,35,36)(H,37,38)(H,39,40,41);;/q;2*+1/p-2
InChIKeyXVQMDENNWUTGDS-UHFFFAOYSA-L
XLogP-2.77
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.26
LogP ≤ 5-2.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate with MolForge

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Related Compounds

disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
CID 157075336
dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate
CID 141499570
dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
CID 141499550
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid
CID 3016044
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
CID 18945752
ethane-1,1-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid)
CID 87329595
2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 140573022

Frequently Asked Questions

What is the IUPAC name of disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate?
The IUPAC name of disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate (CID 138609604) is disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate.
What is the SMILES notation for disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate?
The canonical SMILES for disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate is O=C([O-])C(C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate?
The InChIKey is XVQMDENNWUTGDS-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H12F18O7S.2Na/c17-9(18,11(21,22)13(25,26)15(29,30)31)3-1-8(7(37)38,5(6(35)36)42(39,40)41)2-4-10(19,20)12(23,24)14(27,28)16(32,33)34;;/h5H,1-4H2,(H,35,36)(H,37,38)(H,39,40,41);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate?
disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate has a molecular weight of 734.26 g/mol, XLogP of -2.77, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate is sourced from PubChem (CID 138609604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).