CID 158332809

C19H28F4Na2O18S4 — CID 158332809

IUPAC—
SMILESCO.O=C(F)OC1C2CC3C1OS(=O)(=O)C3C2.O=C(O)CF.O=S(=O)([O-])CF.O=S(=O)([O-])F.O=S1(=O)OC2C(O)C3CC2C1C3.[Na+].[Na+]
InChIInChI=1S/C8H9FO5S.C7H10O4S.C2H3FO2.CH3FO3S.CH4O.FHO3S.2Na/c9-8(10)13-6-3-1-4-5(2-3)15(11,12)14-7(4)6;8-6-3-1-4-5(2-3)12(9,10)11-7(4)6;3-1-2(4)5;2-1-6(3,4)5;1-2;1-5(2,3)4;;/h3-7H,1-2H2;3-8H,1-2H2;1H2,(H,4,5);1H2,(H,3,4,5);2H,1H3;(H,2,3,4);;/q;;;;;;2*+1/p-2
InChIKeyTUYUKCSWNARCLZ-UHFFFAOYSA-L
MW794.65 g/mol
LogP-7.39
Rot. Bonds3

About CID 158332809

CID 158332809 (PubChem CID 158332809) has the molecular formula C19H28F4Na2O18S4 and a molecular weight of 794.65 g/mol.

Molecular Properties

Compound NameCID 158332809
PubChem CID158332809
Molecular FormulaC19H28F4Na2O18S4
Molecular Weight794.65 g/mol
Exact Mass793.99
IUPAC Name—
SMILESCO.O=C(F)OC1C2CC3C1OS(=O)(=O)C3C2.O=C(O)CF.O=S(=O)([O-])CF.O=S(=O)([O-])F.O=S1(=O)OC2C(O)C3CC2C1C3.[Na+].[Na+]
InChIInChI=1S/C8H9FO5S.C7H10O4S.C2H3FO2.CH3FO3S.CH4O.FHO3S.2Na/c9-8(10)13-6-3-1-4-5(2-3)15(11,12)14-7(4)6;8-6-3-1-4-5(2-3)12(9,10)11-7(4)6;3-1-2(4)5;2-1-6(3,4)5;1-2;1-5(2,3)4;;/h3-7H,1-2H2;3-8H,1-2H2;1H2,(H,4,5);1H2,(H,3,4,5);2H,1H3;(H,2,3,4);;/q;;;;;;2*+1/p-2
InChIKeyTUYUKCSWNARCLZ-UHFFFAOYSA-L
XLogP-7.39
TPSA305.20 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.65
LogP ≤ 5-7.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158332809?
The IUPAC name of CID 158332809 (CID 158332809) is not available.
What is the SMILES notation for CID 158332809?
The canonical SMILES for CID 158332809 is CO.O=C(F)OC1C2CC3C1OS(=O)(=O)C3C2.O=C(O)CF.O=S(=O)([O-])CF.O=S(=O)([O-])F.O=S1(=O)OC2C(O)C3CC2C1C3.[Na+].[Na+].
What is the InChIKey of CID 158332809?
The InChIKey is TUYUKCSWNARCLZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H9FO5S.C7H10O4S.C2H3FO2.CH3FO3S.CH4O.FHO3S.2Na/c9-8(10)13-6-3-1-4-5(2-3)15(11,12)14-7(4)6;8-6-3-1-4-5(2-3)12(9,10)11-7(4)6;3-1-2(4)5;2-1-6(3,4)5;1-2;1-5(2,3)4;;/h3-7H,1-2H2;3-8H,1-2H2;1H2,(H,4,5);1H2,(H,3,4,5);2H,1H3;(H,2,3,4);;/q;;;;;;2*+1/p-2.
What are the key properties of CID 158332809?
CID 158332809 has a molecular weight of 794.65 g/mol, XLogP of -7.39, 3 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158332809 is sourced from PubChem (CID 158332809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).