trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)

C57H111Na3O33S9 — CID 173310313

IUPACtrisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)
SMILESCCCCCCCCCCCCCCC(C(=O)OCC(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].CCCCCCCCCCCCCCC(C(=O)OCC(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].CCCCCCCCCCCCCCC(C(=O)OCC(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/3C19H38O11S3.3Na/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(33(27,28)29)19(20)30-15-17(32(24,25)26)16-31(21,22)23;;;/h3*17-18H,2-16H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;3*+1/p-3
InChIKeyGNMDPAWHZMKQIO-UHFFFAOYSA-K
MW1682.06 g/mol
LogP-0.95
Rot. Bonds60

About trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)

trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate) (PubChem CID 173310313) has the molecular formula C57H111Na3O33S9 and a molecular weight of 1682.06 g/mol. Its IUPAC name is trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate).

Molecular Properties

Compound Nametrisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)
PubChem CID173310313
Molecular FormulaC57H111Na3O33S9
Molecular Weight1682.06 g/mol
Exact Mass1680.42
IUPAC Nametrisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)
SMILESCCCCCCCCCCCCCCC(C(=O)OCC(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].CCCCCCCCCCCCCCC(C(=O)OCC(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].CCCCCCCCCCCCCCC(C(=O)OCC(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/3C19H38O11S3.3Na/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(33(27,28)29)19(20)30-15-17(32(24,25)26)16-31(21,22)23;;;/h3*17-18H,2-16H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;3*+1/p-3
InChIKeyGNMDPAWHZMKQIO-UHFFFAOYSA-K
XLogP-0.95
TPSA576.72 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds60
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.06
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

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

sodium 1-hexoxy-1-oxotetradecane-2-sulfonate
CID 101190657
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
sodium 2-sulfododecanoate
CID 23687743
tritetracontane-14-sulfonic acid
CID 151699628
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 23671437
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899

Frequently Asked Questions

What is the IUPAC name of trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)?
The IUPAC name of trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate) (CID 173310313) is trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate).
What is the SMILES notation for trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)?
The canonical SMILES for trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate) is CCCCCCCCCCCCCCC(C(=O)OCC(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].CCCCCCCCCCCCCCC(C(=O)OCC(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].CCCCCCCCCCCCCCC(C(=O)OCC(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)?
The InChIKey is GNMDPAWHZMKQIO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C19H38O11S3.3Na/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(33(27,28)29)19(20)30-15-17(32(24,25)26)16-31(21,22)23;;;/h3*17-18H,2-16H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;3*+1/p-3.
What are the key properties of trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)?
trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate) has a molecular weight of 1682.06 g/mol, XLogP of -0.95, 60 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate) is sourced from PubChem (CID 173310313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).