2-hexyldecyl hydrogen sulfate

C16H34O4S — CID 3015238

IUPAC2-hexyldecyl hydrogen sulfate
SMILESCCCCCCCCC(CCCCCC)COS(=O)(=O)O
InChIInChI=1S/C16H34O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)
InChIKeyHHZJDUIWODCURL-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.14
Rot. Bonds15

About 2-hexyldecyl hydrogen sulfate

2-hexyldecyl hydrogen sulfate (PubChem CID 3015238) has the molecular formula C16H34O4S and a molecular weight of 322.51 g/mol. Its IUPAC name is 2-hexyldecyl hydrogen sulfate.

Molecular Properties

Compound Name2-hexyldecyl hydrogen sulfate
PubChem CID3015238
Molecular FormulaC16H34O4S
Molecular Weight322.51 g/mol
Exact Mass322.22
IUPAC Name2-hexyldecyl hydrogen sulfate
SMILESCCCCCCCCC(CCCCCC)COS(=O)(=O)O
InChIInChI=1S/C16H34O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)
InChIKeyHHZJDUIWODCURL-UHFFFAOYSA-N
XLogP5.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.14
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

Sodium 2-ethylhexyl sulfate
CID 24181097
2-Ethylhexyl hydrogen sulfate
CID 31364
Tetradecyl hydrogen sulfate (ester)
CID 8771
6-Tridecanol, 3,9-diethyl-, hydrogen sulfate, sodium salt
CID 23719524
Sodium isononyl sulfate
CID 23689129
(7-Ethyl-2-methylundecan-4-yl) sulfate;hydron
CID 173181972
(7-Ethyl-2-methylundecan-4-yl) sulfate
CID 3711576
disodium;[(10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfonatooxyundecyl] sulfate
CID 10815387
6-Methylheptyl Sulfate
CID 10353070
2,6-Dimethylheptyl hydrogen sulfate
CID 21630867
Sodium 2-butyloctyl sulfate
CID 23679910
Isodecyl sodium sulfate
CID 23668684

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl hydrogen sulfate?
The IUPAC name of 2-hexyldecyl hydrogen sulfate (CID 3015238) is 2-hexyldecyl hydrogen sulfate.
What is the SMILES notation for 2-hexyldecyl hydrogen sulfate?
The canonical SMILES for 2-hexyldecyl hydrogen sulfate is CCCCCCCCC(CCCCCC)COS(=O)(=O)O.
What is the InChIKey of 2-hexyldecyl hydrogen sulfate?
The InChIKey is HHZJDUIWODCURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19).
What are the key properties of 2-hexyldecyl hydrogen sulfate?
2-hexyldecyl hydrogen sulfate has a molecular weight of 322.51 g/mol, XLogP of 5.14, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl hydrogen sulfate is sourced from PubChem (CID 3015238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).