sodium henicos-1-en-3-yl sulfate

C21H41NaO4S — CID 87898302

IUPACsodium henicos-1-en-3-yl sulfate
SMILESC=CC(CCCCCCCCCCCCCCCCCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H42O4S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)25-26(22,23)24;/h4,21H,2-3,5-20H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyPBADLMMYPYSGBQ-UHFFFAOYSA-M
MW412.61 g/mol
LogP3.67
Rot. Bonds20

About sodium henicos-1-en-3-yl sulfate

sodium henicos-1-en-3-yl sulfate (PubChem CID 87898302) has the molecular formula C21H41NaO4S and a molecular weight of 412.61 g/mol. Its IUPAC name is sodium henicos-1-en-3-yl sulfate.

Molecular Properties

Compound Namesodium henicos-1-en-3-yl sulfate
PubChem CID87898302
Molecular FormulaC21H41NaO4S
Molecular Weight412.61 g/mol
Exact Mass412.26
IUPAC Namesodium henicos-1-en-3-yl sulfate
SMILESC=CC(CCCCCCCCCCCCCCCCCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H42O4S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)25-26(22,23)24;/h4,21H,2-3,5-20H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyPBADLMMYPYSGBQ-UHFFFAOYSA-M
XLogP3.67
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755
3-methoxynon-1-ene
CID 12563924
3-oct-1-en-3-yloxyoct-1-ene
CID 21413587
potassium octan-2-yl sulfate
CID 101286744
azanium dodecan-2-yl sulfate
CID 141333110
sodium 5-methylpentadecan-6-yl sulfate
CID 118576675
3-propoxynonadec-1-ene
CID 87204997
undec-1-en-3-yl acetate
CID 3023472

Frequently Asked Questions

What is the IUPAC name of sodium henicos-1-en-3-yl sulfate?
The IUPAC name of sodium henicos-1-en-3-yl sulfate (CID 87898302) is sodium henicos-1-en-3-yl sulfate.
What is the SMILES notation for sodium henicos-1-en-3-yl sulfate?
The canonical SMILES for sodium henicos-1-en-3-yl sulfate is C=CC(CCCCCCCCCCCCCCCCCC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium henicos-1-en-3-yl sulfate?
The InChIKey is PBADLMMYPYSGBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42O4S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)25-26(22,23)24;/h4,21H,2-3,5-20H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium henicos-1-en-3-yl sulfate?
sodium henicos-1-en-3-yl sulfate has a molecular weight of 412.61 g/mol, XLogP of 3.67, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium henicos-1-en-3-yl sulfate is sourced from PubChem (CID 87898302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).