disodium;hexadecyl sulfate;octadecyl sulfate

C34H70Na2O8S2 — CID 23621259

IUPACdisodium;hexadecyl sulfate;octadecyl sulfate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C18H38O4S.C16H34O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;/h2-18H2,1H3,(H,19,20,21);2-16H2,1H3,(H,17,18,19);;/q;;2*+1/p-2
InChIKeyZCIKSVBTGWDVAI-UHFFFAOYSA-L
MW717.04 g/mol
LogP4.68
Rot. Bonds34

About disodium;hexadecyl sulfate;octadecyl sulfate

disodium;hexadecyl sulfate;octadecyl sulfate (PubChem CID 23621259) has the molecular formula C34H70Na2O8S2 and a molecular weight of 717.04 g/mol. Its IUPAC name is disodium;hexadecyl sulfate;octadecyl sulfate.

Molecular Properties

Compound Namedisodium;hexadecyl sulfate;octadecyl sulfate
PubChem CID23621259
Molecular FormulaC34H70Na2O8S2
Molecular Weight717.04 g/mol
Exact Mass716.43
IUPAC Namedisodium;hexadecyl sulfate;octadecyl sulfate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C18H38O4S.C16H34O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;/h2-18H2,1H3,(H,19,20,21);2-16H2,1H3,(H,17,18,19);;/q;;2*+1/p-2
InChIKeyZCIKSVBTGWDVAI-UHFFFAOYSA-L
XLogP4.68
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.04
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of disodium;hexadecyl sulfate;octadecyl sulfate?
The IUPAC name of disodium;hexadecyl sulfate;octadecyl sulfate (CID 23621259) is disodium;hexadecyl sulfate;octadecyl sulfate.
What is the SMILES notation for disodium;hexadecyl sulfate;octadecyl sulfate?
The canonical SMILES for disodium;hexadecyl sulfate;octadecyl sulfate is CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;hexadecyl sulfate;octadecyl sulfate?
The InChIKey is ZCIKSVBTGWDVAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H38O4S.C16H34O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;/h2-18H2,1H3,(H,19,20,21);2-16H2,1H3,(H,17,18,19);;/q;;2*+1/p-2.
What are the key properties of disodium;hexadecyl sulfate;octadecyl sulfate?
disodium;hexadecyl sulfate;octadecyl sulfate has a molecular weight of 717.04 g/mol, XLogP of 4.68, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hexadecyl sulfate;octadecyl sulfate is sourced from PubChem (CID 23621259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).