trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate

C38H65Na3O10S2 — CID 173458760

IUPACtrisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate
SMILESCCCCCCCCC(C(=O)[O-])C(CCCCCCCC)(C(=O)[O-])S(=O)(=O)O.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H38O7S.C18H30O3S.3Na/c1-3-5-7-9-11-13-15-17(18(21)22)20(19(23)24,28(25,26)27)16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;;;/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);;;/q;;3*+1/p-3
InChIKeyNRVCVJRGCFFFDS-UHFFFAOYSA-K
MW815.03 g/mol
LogP-1.70
Rot. Bonds30

About trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate

trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate (PubChem CID 173458760) has the molecular formula C38H65Na3O10S2 and a molecular weight of 815.03 g/mol. Its IUPAC name is trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate.

Molecular Properties

Compound Nametrisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate
PubChem CID173458760
Molecular FormulaC38H65Na3O10S2
Molecular Weight815.03 g/mol
Exact Mass814.37
IUPAC Nametrisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate
SMILESCCCCCCCCC(C(=O)[O-])C(CCCCCCCC)(C(=O)[O-])S(=O)(=O)O.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H38O7S.C18H30O3S.3Na/c1-3-5-7-9-11-13-15-17(18(21)22)20(19(23)24,28(25,26)27)16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;;;/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);;;/q;;3*+1/p-3
InChIKeyNRVCVJRGCFFFDS-UHFFFAOYSA-K
XLogP-1.70
TPSA191.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500815.03
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
disodium;2-dodecylbenzenesulfonate;hypochlorite
CID 173122199
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146

Frequently Asked Questions

What is the IUPAC name of trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate?
The IUPAC name of trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate (CID 173458760) is trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate.
What is the SMILES notation for trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate?
The canonical SMILES for trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate is CCCCCCCCC(C(=O)[O-])C(CCCCCCCC)(C(=O)[O-])S(=O)(=O)O.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate?
The InChIKey is NRVCVJRGCFFFDS-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H38O7S.C18H30O3S.3Na/c1-3-5-7-9-11-13-15-17(18(21)22)20(19(23)24,28(25,26)27)16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;;;/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);;;/q;;3*+1/p-3.
What are the key properties of trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate?
trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate has a molecular weight of 815.03 g/mol, XLogP of -1.70, 30 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate is sourced from PubChem (CID 173458760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).