trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate

C23H39Na3O6S — CID 101484000

IUPACtrisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCSCC(C(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H42O6S.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-18-20(23(28)29)19(22(26)27)17-21(24)25;;;/h19-20H,2-18H2,1H3,(H,24,25)(H,26,27)(H,28,29);;;/q;3*+1/p-3
InChIKeyAVOZAKJDSBKTOH-UHFFFAOYSA-K
MW512.60 g/mol
LogP-6.91
Rot. Bonds22

About trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate

trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate (PubChem CID 101484000) has the molecular formula C23H39Na3O6S and a molecular weight of 512.60 g/mol. Its IUPAC name is trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate
PubChem CID101484000
Molecular FormulaC23H39Na3O6S
Molecular Weight512.60 g/mol
Exact Mass512.22
IUPAC Nametrisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCSCC(C(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H42O6S.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-18-20(23(28)29)19(22(26)27)17-21(24)25;;;/h19-20H,2-18H2,1H3,(H,24,25)(H,26,27)(H,28,29);;;/q;3*+1/p-3
InChIKeyAVOZAKJDSBKTOH-UHFFFAOYSA-K
XLogP-6.91
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 5-6.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326
zinc bis(2-octadecylsulfanylacetate)
CID 87182065
zinc bis(3-octadecylsulfanylpropanoate)
CID 18417194
calcium 3-dodecylsulfanylpropanoate
CID 21119810
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
2,3-dioctadecylbutanedioate
CID 21183582
sodium hentriacontanoate
CID 139987799
sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
2-(hexylsulfanylmethyl)butanoic acid
CID 87537199
2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
CID 87060405

Frequently Asked Questions

What is the IUPAC name of trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate?
The IUPAC name of trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate (CID 101484000) is trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate is CCCCCCCCCCCCCCCCSCC(C(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate?
The InChIKey is AVOZAKJDSBKTOH-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H42O6S.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-18-20(23(28)29)19(22(26)27)17-21(24)25;;;/h19-20H,2-18H2,1H3,(H,24,25)(H,26,27)(H,28,29);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate?
trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate has a molecular weight of 512.60 g/mol, XLogP of -6.91, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate is sourced from PubChem (CID 101484000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).