2-methyldecan-3-yl hydrogen sulfate

C11H24O4S — CID 154505461

IUPAC2-methyldecan-3-yl hydrogen sulfate
SMILESCCCCCCCC(OS(=O)(=O)O)C(C)C
InChIInChI=1S/C11H24O4S/c1-4-5-6-7-8-9-11(10(2)3)15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)
InChIKeyOPOXJYFMMSIQDS-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.19
Rot. Bonds9

About 2-methyldecan-3-yl hydrogen sulfate

2-methyldecan-3-yl hydrogen sulfate (PubChem CID 154505461) has the molecular formula C11H24O4S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-methyldecan-3-yl hydrogen sulfate.

Molecular Properties

Compound Name2-methyldecan-3-yl hydrogen sulfate
PubChem CID154505461
Molecular FormulaC11H24O4S
Molecular Weight252.38 g/mol
Exact Mass252.14
IUPAC Name2-methyldecan-3-yl hydrogen sulfate
SMILESCCCCCCCC(OS(=O)(=O)O)C(C)C
InChIInChI=1S/C11H24O4S/c1-4-5-6-7-8-9-11(10(2)3)15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)
InChIKeyOPOXJYFMMSIQDS-UHFFFAOYSA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.19
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

decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
CID 162150840
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
1,1,1,2,2,3-hexafluoroundecan-4-yl hydrogen sulfate
CID 175684928
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
decan-3-yl hydrogen sulfate
CID 88755449
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
dodecane-2-sulfonic acid
CID 18963549
pentadecane-2-sulfonic acid
CID 22415353
2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane
CID 19369989

Frequently Asked Questions

What is the IUPAC name of 2-methyldecan-3-yl hydrogen sulfate?
The IUPAC name of 2-methyldecan-3-yl hydrogen sulfate (CID 154505461) is 2-methyldecan-3-yl hydrogen sulfate.
What is the SMILES notation for 2-methyldecan-3-yl hydrogen sulfate?
The canonical SMILES for 2-methyldecan-3-yl hydrogen sulfate is CCCCCCCC(OS(=O)(=O)O)C(C)C.
What is the InChIKey of 2-methyldecan-3-yl hydrogen sulfate?
The InChIKey is OPOXJYFMMSIQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4S/c1-4-5-6-7-8-9-11(10(2)3)15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14).
What are the key properties of 2-methyldecan-3-yl hydrogen sulfate?
2-methyldecan-3-yl hydrogen sulfate has a molecular weight of 252.38 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldecan-3-yl hydrogen sulfate is sourced from PubChem (CID 154505461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).