pentadecan-2-yloxy hydrogen sulfate

C15H32O5S — CID 141299073

IUPACpentadecan-2-yloxy hydrogen sulfate
SMILESCCCCCCCCCCCCCC(C)OOS(=O)(=O)O
InChIInChI=1S/C15H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)19-20-21(16,17)18/h15H,3-14H2,1-2H3,(H,16,17,18)
InChIKeySRHQHJYASQFFKY-UHFFFAOYSA-N
MW324.48 g/mol
LogP4.83
Rot. Bonds15

About pentadecan-2-yloxy hydrogen sulfate

pentadecan-2-yloxy hydrogen sulfate (PubChem CID 141299073) has the molecular formula C15H32O5S and a molecular weight of 324.48 g/mol. Its IUPAC name is pentadecan-2-yloxy hydrogen sulfate.

Molecular Properties

Compound Namepentadecan-2-yloxy hydrogen sulfate
PubChem CID141299073
Molecular FormulaC15H32O5S
Molecular Weight324.48 g/mol
Exact Mass324.20
IUPAC Namepentadecan-2-yloxy hydrogen sulfate
SMILESCCCCCCCCCCCCCC(C)OOS(=O)(=O)O
InChIInChI=1S/C15H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)19-20-21(16,17)18/h15H,3-14H2,1-2H3,(H,16,17,18)
InChIKeySRHQHJYASQFFKY-UHFFFAOYSA-N
XLogP4.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
sulfuric acid;O-tetradecan-2-ylhydroxylamine
CID 88818461
2-(trioxidanyl)undecane
CID 140733486
sodium;2-ethoxydodecane;hydride;sulfuric acid
CID 173094460
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
2-decan-2-yloxyethanol;sulfuric acid
CID 158151690
octan-2-yl ethanesulfonate
CID 89439714
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
dodecane-2-sulfonic acid
CID 18963549
pentadecane-2-sulfonic acid
CID 22415353
hexadecan-2-yloxysulfonyl 3-aminopropanoate
CID 175194098

Frequently Asked Questions

What is the IUPAC name of pentadecan-2-yloxy hydrogen sulfate?
The IUPAC name of pentadecan-2-yloxy hydrogen sulfate (CID 141299073) is pentadecan-2-yloxy hydrogen sulfate.
What is the SMILES notation for pentadecan-2-yloxy hydrogen sulfate?
The canonical SMILES for pentadecan-2-yloxy hydrogen sulfate is CCCCCCCCCCCCCC(C)OOS(=O)(=O)O.
What is the InChIKey of pentadecan-2-yloxy hydrogen sulfate?
The InChIKey is SRHQHJYASQFFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)19-20-21(16,17)18/h15H,3-14H2,1-2H3,(H,16,17,18).
What are the key properties of pentadecan-2-yloxy hydrogen sulfate?
pentadecan-2-yloxy hydrogen sulfate has a molecular weight of 324.48 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-2-yloxy hydrogen sulfate is sourced from PubChem (CID 141299073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).