disodium bis(hexadecyl sulfate)

C32H66Na2O8S2 — CID 10394875

IUPACdisodium bis(hexadecyl sulfate)
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C16H34O4S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;/h2*2-16H2,1H3,(H,17,18,19);;/q;;2*+1/p-2
InChIKeyADYFNDCREUTJRV-UHFFFAOYSA-L
MW688.99 g/mol
LogP3.90
Rot. Bonds32

About disodium bis(hexadecyl sulfate)

disodium bis(hexadecyl sulfate) (PubChem CID 10394875) has the molecular formula C32H66Na2O8S2 and a molecular weight of 688.99 g/mol. Its IUPAC name is disodium bis(hexadecyl sulfate).

Molecular Properties

Compound Namedisodium bis(hexadecyl sulfate)
PubChem CID10394875
Molecular FormulaC32H66Na2O8S2
Molecular Weight688.99 g/mol
Exact Mass688.40
IUPAC Namedisodium bis(hexadecyl sulfate)
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C16H34O4S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;/h2*2-16H2,1H3,(H,17,18,19);;/q;;2*+1/p-2
InChIKeyADYFNDCREUTJRV-UHFFFAOYSA-L
XLogP3.90
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.99
LogP ≤ 53.90
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 tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
sodium pentadecyl sulfate
CID 23700089
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
calcium nonyl sulfate
CID 101286747
copper(1+);dodecyl sulfate
CID 174360133
zinc octyl sulfate
CID 139716471

Frequently Asked Questions

What is the IUPAC name of disodium bis(hexadecyl sulfate)?
The IUPAC name of disodium bis(hexadecyl sulfate) (CID 10394875) is disodium bis(hexadecyl sulfate).
What is the SMILES notation for disodium bis(hexadecyl sulfate)?
The canonical SMILES for disodium bis(hexadecyl sulfate) is CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(hexadecyl sulfate)?
The InChIKey is ADYFNDCREUTJRV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H34O4S.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;/h2*2-16H2,1H3,(H,17,18,19);;/q;;2*+1/p-2.
What are the key properties of disodium bis(hexadecyl sulfate)?
disodium bis(hexadecyl sulfate) has a molecular weight of 688.99 g/mol, XLogP of 3.90, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(hexadecyl sulfate) is sourced from PubChem (CID 10394875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).