disodium;20-sulfonatooxyicosan-5-yl sulfate

C20H40Na2O8S2 — CID 23426304

IUPACdisodium;20-sulfonatooxyicosan-5-yl sulfate
SMILESCCCCC(CCCCCCCCCCCCCCCOS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H42O8S2.2Na/c1-2-3-17-20(28-30(24,25)26)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-27-29(21,22)23;;/h20H,2-19H2,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyJBMSWRMKTLKXET-UHFFFAOYSA-L
MW518.65 g/mol
LogP-1.03
Rot. Bonds22

About disodium;20-sulfonatooxyicosan-5-yl sulfate

disodium;20-sulfonatooxyicosan-5-yl sulfate (PubChem CID 23426304) has the molecular formula C20H40Na2O8S2 and a molecular weight of 518.65 g/mol. Its IUPAC name is disodium;20-sulfonatooxyicosan-5-yl sulfate.

Molecular Properties

Compound Namedisodium;20-sulfonatooxyicosan-5-yl sulfate
PubChem CID23426304
Molecular FormulaC20H40Na2O8S2
Molecular Weight518.65 g/mol
Exact Mass518.20
IUPAC Namedisodium;20-sulfonatooxyicosan-5-yl sulfate
SMILESCCCCC(CCCCCCCCCCCCCCCOS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H42O8S2.2Na/c1-2-3-17-20(28-30(24,25)26)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-27-29(21,22)23;;/h20H,2-19H2,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyJBMSWRMKTLKXET-UHFFFAOYSA-L
XLogP-1.03
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
potassium decyl sulfate
CID 23673657
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
aluminum;sodium;dodecyl sulfate
CID 160751560

Frequently Asked Questions

What is the IUPAC name of disodium;20-sulfonatooxyicosan-5-yl sulfate?
The IUPAC name of disodium;20-sulfonatooxyicosan-5-yl sulfate (CID 23426304) is disodium;20-sulfonatooxyicosan-5-yl sulfate.
What is the SMILES notation for disodium;20-sulfonatooxyicosan-5-yl sulfate?
The canonical SMILES for disodium;20-sulfonatooxyicosan-5-yl sulfate is CCCCC(CCCCCCCCCCCCCCCOS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;20-sulfonatooxyicosan-5-yl sulfate?
The InChIKey is JBMSWRMKTLKXET-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42O8S2.2Na/c1-2-3-17-20(28-30(24,25)26)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-27-29(21,22)23;;/h20H,2-19H2,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;20-sulfonatooxyicosan-5-yl sulfate?
disodium;20-sulfonatooxyicosan-5-yl sulfate has a molecular weight of 518.65 g/mol, XLogP of -1.03, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;20-sulfonatooxyicosan-5-yl sulfate is sourced from PubChem (CID 23426304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).