trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate

C19H35Na3O14S2Si — CID 173421258

IUPACtrisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.O=C(O)O.O=S(=O)([O-])[O-].[Na+].[Na+].[Na+].[O-][Si](O)(O)O
InChIInChI=1S/C18H30O3S.CH2O3.3Na.H2O4S.H3O4Si/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;2-1(3)4;;;;2*1-5(2,3)4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);(H2,2,3,4);;;;(H2,1,2,3,4);1-3H/q;;3*+1;;-1/p-2
InChIKeyIMBJDFMFILWVKX-UHFFFAOYSA-L
MW648.67 g/mol
LogP-7.95
Rot. Bonds12

About trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate

trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate (PubChem CID 173421258) has the molecular formula C19H35Na3O14S2Si and a molecular weight of 648.67 g/mol. Its IUPAC name is trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate.

Molecular Properties

Compound Nametrisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate
PubChem CID173421258
Molecular FormulaC19H35Na3O14S2Si
Molecular Weight648.67 g/mol
Exact Mass648.09
IUPAC Nametrisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.O=C(O)O.O=S(=O)([O-])[O-].[Na+].[Na+].[Na+].[O-][Si](O)(O)O
InChIInChI=1S/C18H30O3S.CH2O3.3Na.H2O4S.H3O4Si/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;2-1(3)4;;;;2*1-5(2,3)4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);(H2,2,3,4);;;;(H2,1,2,3,4);1-3H/q;;3*+1;;-1/p-2
InChIKeyIMBJDFMFILWVKX-UHFFFAOYSA-L
XLogP-7.95
TPSA275.91 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 5-7.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 173056840

Frequently Asked Questions

What is the IUPAC name of trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate?
The IUPAC name of trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate (CID 173421258) is trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate.
What is the SMILES notation for trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate?
The canonical SMILES for trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.O=C(O)O.O=S(=O)([O-])[O-].[Na+].[Na+].[Na+].[O-][Si](O)(O)O.
What is the InChIKey of trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate?
The InChIKey is IMBJDFMFILWVKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H30O3S.CH2O3.3Na.H2O4S.H3O4Si/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;2-1(3)4;;;;2*1-5(2,3)4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);(H2,2,3,4);;;;(H2,1,2,3,4);1-3H/q;;3*+1;;-1/p-2.
What are the key properties of trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate?
trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate has a molecular weight of 648.67 g/mol, XLogP of -7.95, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;carbonic acid;2-dodecylbenzenesulfonic acid;trihydroxy(oxido)silane;sulfate is sourced from PubChem (CID 173421258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).