[(2R)-2-ethylhexyl] hydrogen sulfate

C8H18O4S — CID 5496779

IUPAC[(2R)-2-ethylhexyl] hydrogen sulfate
SMILESCCCC[C@@H](CC)COS(=O)(=O)O
InChIInChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1
InChIKeyMHGOKSLTIUHUBF-MRVPVSSYSA-N
MW210.29 g/mol
LogP2.02
Rot. Bonds7

About [(2R)-2-ethylhexyl] hydrogen sulfate

[(2R)-2-ethylhexyl] hydrogen sulfate (PubChem CID 5496779) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is [(2R)-2-ethylhexyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R)-2-ethylhexyl] hydrogen sulfate
PubChem CID5496779
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name[(2R)-2-ethylhexyl] hydrogen sulfate
SMILESCCCC[C@@H](CC)COS(=O)(=O)O
InChIInChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1
InChIKeyMHGOKSLTIUHUBF-MRVPVSSYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-2-ethylhexyl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-heptyldecyl hydrogen sulfate
CID 101287305
2-decylhenicosyl hydrogen sulfate
CID 101287509
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-hexadecyltricosyl hydrogen sulfate
CID 101289271
2-octyltricosyl hydrogen sulfate
CID 101287411
2-heptylpentadecyl hydrogen sulfate
CID 101287323
2-nonyloctadecyl hydrogen sulfate
CID 101287447
2-undecylheptadecyl hydrogen sulfate
CID 101287541
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
(7-ethyl-2-methyldodecyl) hydrogen sulfate
CID 174384019
14-ethyloctadecyl hydrogen sulfate
CID 139778454
2-ethylhexyl methyl sulfate
CID 87904798

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethylhexyl] hydrogen sulfate?
The IUPAC name of [(2R)-2-ethylhexyl] hydrogen sulfate (CID 5496779) is [(2R)-2-ethylhexyl] hydrogen sulfate.
What is the SMILES notation for [(2R)-2-ethylhexyl] hydrogen sulfate?
The canonical SMILES for [(2R)-2-ethylhexyl] hydrogen sulfate is CCCC[C@@H](CC)COS(=O)(=O)O.
What is the InChIKey of [(2R)-2-ethylhexyl] hydrogen sulfate?
The InChIKey is MHGOKSLTIUHUBF-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1.
What are the key properties of [(2R)-2-ethylhexyl] hydrogen sulfate?
[(2R)-2-ethylhexyl] hydrogen sulfate has a molecular weight of 210.29 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethylhexyl] hydrogen sulfate is sourced from PubChem (CID 5496779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).