sodium [(4R)-octan-4-yl] sulfate

C8H17NaO4S — CID 101368575

IUPACsodium [(4R)-octan-4-yl] sulfate
SMILESCCCC[C@@H](CCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-3-5-7-8(6-4-2)12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1/t8-;/m1./s1
InChIKeyAXMSBVKVRZXETJ-DDWIOCJRSA-M
MW232.28 g/mol
LogP-1.17
Rot. Bonds7

About sodium [(4R)-octan-4-yl] sulfate

sodium [(4R)-octan-4-yl] sulfate (PubChem CID 101368575) has the molecular formula C8H17NaO4S and a molecular weight of 232.28 g/mol. Its IUPAC name is sodium [(4R)-octan-4-yl] sulfate.

Molecular Properties

Compound Namesodium [(4R)-octan-4-yl] sulfate
PubChem CID101368575
Molecular FormulaC8H17NaO4S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Namesodium [(4R)-octan-4-yl] sulfate
SMILESCCCC[C@@H](CCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-3-5-7-8(6-4-2)12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1/t8-;/m1./s1
InChIKeyAXMSBVKVRZXETJ-DDWIOCJRSA-M
XLogP-1.17
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
disodium;20-sulfonatooxyicosan-5-yl sulfate
CID 23426304
sodium 1-carboxyheptadecan-8-yl sulfate
CID 23668646
sodium dodecan-6-yloxysulfonyl sulfate
CID 156772479
sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
CID 23678412
octan-4-yloxysulfonylmethanesulfonic acid
CID 90417516
sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate
CID 102212813
potassium octan-2-yl sulfate
CID 101286744
sodium 5-methylpentadecan-6-yl sulfate
CID 118576675

Frequently Asked Questions

What is the IUPAC name of sodium [(4R)-octan-4-yl] sulfate?
The IUPAC name of sodium [(4R)-octan-4-yl] sulfate (CID 101368575) is sodium [(4R)-octan-4-yl] sulfate.
What is the SMILES notation for sodium [(4R)-octan-4-yl] sulfate?
The canonical SMILES for sodium [(4R)-octan-4-yl] sulfate is CCCC[C@@H](CCC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(4R)-octan-4-yl] sulfate?
The InChIKey is AXMSBVKVRZXETJ-DDWIOCJRSA-M. The full InChI is InChI=1S/C8H18O4S.Na/c1-3-5-7-8(6-4-2)12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1/t8-;/m1./s1.
What are the key properties of sodium [(4R)-octan-4-yl] sulfate?
sodium [(4R)-octan-4-yl] sulfate has a molecular weight of 232.28 g/mol, XLogP of -1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(4R)-octan-4-yl] sulfate is sourced from PubChem (CID 101368575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).