3-methyltridecan-2-yl hydrogen sulfate

C14H30O4S — CID 134207540

IUPAC3-methyltridecan-2-yl hydrogen sulfate
SMILESCCCCCCCCCCC(C)C(C)OS(=O)(=O)O
InChIInChI=1S/C14H30O4S/c1-4-5-6-7-8-9-10-11-12-13(2)14(3)18-19(15,16)17/h13-14H,4-12H2,1-3H3,(H,15,16,17)
InChIKeyNUAWYZJHZQGNRM-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.36
Rot. Bonds12

About 3-methyltridecan-2-yl hydrogen sulfate

3-methyltridecan-2-yl hydrogen sulfate (PubChem CID 134207540) has the molecular formula C14H30O4S and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-methyltridecan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name3-methyltridecan-2-yl hydrogen sulfate
PubChem CID134207540
Molecular FormulaC14H30O4S
Molecular Weight294.46 g/mol
Exact Mass294.19
IUPAC Name3-methyltridecan-2-yl hydrogen sulfate
SMILESCCCCCCCCCCC(C)C(C)OS(=O)(=O)O
InChIInChI=1S/C14H30O4S/c1-4-5-6-7-8-9-10-11-12-13(2)14(3)18-19(15,16)17/h13-14H,4-12H2,1-3H3,(H,15,16,17)
InChIKeyNUAWYZJHZQGNRM-UHFFFAOYSA-N
XLogP4.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.36
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'}

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Related Compounds

2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
decan-3-yl hydrogen sulfate
CID 88755449
3-methyloctadecane-2-sulfonic acid
CID 90874440
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
1-(dimethylamino)docosyl hydrogen sulfate
CID 155092143
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
pentacosan-13-amine;sulfuric acid
CID 135341364
3,4-dimethyldecane;ethane
CID 170980289
1-trimethylsilylhexyl hydrogen sulfate
CID 19927062

Frequently Asked Questions

What is the IUPAC name of 3-methyltridecan-2-yl hydrogen sulfate?
The IUPAC name of 3-methyltridecan-2-yl hydrogen sulfate (CID 134207540) is 3-methyltridecan-2-yl hydrogen sulfate.
What is the SMILES notation for 3-methyltridecan-2-yl hydrogen sulfate?
The canonical SMILES for 3-methyltridecan-2-yl hydrogen sulfate is CCCCCCCCCCC(C)C(C)OS(=O)(=O)O.
What is the InChIKey of 3-methyltridecan-2-yl hydrogen sulfate?
The InChIKey is NUAWYZJHZQGNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S/c1-4-5-6-7-8-9-10-11-12-13(2)14(3)18-19(15,16)17/h13-14H,4-12H2,1-3H3,(H,15,16,17).
What are the key properties of 3-methyltridecan-2-yl hydrogen sulfate?
3-methyltridecan-2-yl hydrogen sulfate has a molecular weight of 294.46 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyltridecan-2-yl hydrogen sulfate is sourced from PubChem (CID 134207540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).