CID 159486892

C34H66Na2O12S2 — CID 159486892

IUPAC—
SMILESCCCCCCCCCCCCOC(=O)CS(=O)(=O)O.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C20H38O7S.C14H28O5S.2Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18;;/h18H,3-17H2,1-2H3,(H,23,24,25);2-13H2,1H3,(H,16,17,18);;
InChIKeyDRMFMAWBZXTOJB-UHFFFAOYSA-N
MW777.00 g/mol
LogP7.02
Rot. Bonds31

About CID 159486892

CID 159486892 (PubChem CID 159486892) has the molecular formula C34H66Na2O12S2 and a molecular weight of 777.00 g/mol.

Molecular Properties

Compound NameCID 159486892
PubChem CID159486892
Molecular FormulaC34H66Na2O12S2
Molecular Weight777.00 g/mol
Exact Mass776.38
IUPAC Name—
SMILESCCCCCCCCCCCCOC(=O)CS(=O)(=O)O.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C20H38O7S.C14H28O5S.2Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18;;/h18H,3-17H2,1-2H3,(H,23,24,25);2-13H2,1H3,(H,16,17,18);;
InChIKeyDRMFMAWBZXTOJB-UHFFFAOYSA-N
XLogP7.02
TPSA187.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.00
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
CID 88820097
CID 88820097
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
CID 158735342
CID 158735342
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
CID 172740203
CID 172740203
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186

Frequently Asked Questions

What is the IUPAC name of CID 159486892?
The IUPAC name of CID 159486892 (CID 159486892) is not available.
What is the SMILES notation for CID 159486892?
The canonical SMILES for CID 159486892 is CCCCCCCCCCCCOC(=O)CS(=O)(=O)O.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 159486892?
The InChIKey is DRMFMAWBZXTOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.C14H28O5S.2Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18;;/h18H,3-17H2,1-2H3,(H,23,24,25);2-13H2,1H3,(H,16,17,18);;.
What are the key properties of CID 159486892?
CID 159486892 has a molecular weight of 777.00 g/mol, XLogP of 7.02, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159486892 is sourced from PubChem (CID 159486892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).