[(2R)-dodecan-2-yl] hydrogen sulfate

C12H26O4S — CID 101191211

IUPAC[(2R)-dodecan-2-yl] hydrogen sulfate
SMILESCCCCCCCCCC[C@@H](C)OS(=O)(=O)O
InChIInChI=1S/C12H26O4S/c1-3-4-5-6-7-8-9-10-11-12(2)16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)/t12-/m1/s1
InChIKeyJGBPUNLTWIBZQO-GFCCVEGCSA-N
MW266.40 g/mol
LogP3.73
Rot. Bonds11

About [(2R)-dodecan-2-yl] hydrogen sulfate

[(2R)-dodecan-2-yl] hydrogen sulfate (PubChem CID 101191211) has the molecular formula C12H26O4S and a molecular weight of 266.40 g/mol. Its IUPAC name is [(2R)-dodecan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R)-dodecan-2-yl] hydrogen sulfate
PubChem CID101191211
Molecular FormulaC12H26O4S
Molecular Weight266.40 g/mol
Exact Mass266.16
IUPAC Name[(2R)-dodecan-2-yl] hydrogen sulfate
SMILESCCCCCCCCCC[C@@H](C)OS(=O)(=O)O
InChIInChI=1S/C12H26O4S/c1-3-4-5-6-7-8-9-10-11-12(2)16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)/t12-/m1/s1
InChIKeyJGBPUNLTWIBZQO-GFCCVEGCSA-N
XLogP3.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-dodecan-2-yl] 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

pentan-2-yl hydrogen sulfate
CID 23335662
octan-2-yl ethanesulfonate
CID 89439714
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
pentadecan-2-yloxy hydrogen sulfate
CID 141299073
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613
heptan-2-yl ethanesulfonate
CID 89439773
[(2S)-5-methylhexan-2-yl] hydrogen sulfate
CID 89320849
decan-3-yl hydrogen sulfate
CID 88755449
azanium dodecan-2-yl sulfate
CID 141333110
sulfuric acid;O-tetradecan-2-ylhydroxylamine
CID 88818461

Frequently Asked Questions

What is the IUPAC name of [(2R)-dodecan-2-yl] hydrogen sulfate?
The IUPAC name of [(2R)-dodecan-2-yl] hydrogen sulfate (CID 101191211) is [(2R)-dodecan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2R)-dodecan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2R)-dodecan-2-yl] hydrogen sulfate is CCCCCCCCCC[C@@H](C)OS(=O)(=O)O.
What is the InChIKey of [(2R)-dodecan-2-yl] hydrogen sulfate?
The InChIKey is JGBPUNLTWIBZQO-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H26O4S/c1-3-4-5-6-7-8-9-10-11-12(2)16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)/t12-/m1/s1.
What are the key properties of [(2R)-dodecan-2-yl] hydrogen sulfate?
[(2R)-dodecan-2-yl] hydrogen sulfate has a molecular weight of 266.40 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-dodecan-2-yl] hydrogen sulfate is sourced from PubChem (CID 101191211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).