2-sulfooxydecan-3-yl hydrogen sulfate

C10H22O8S2 — CID 21409613

IUPAC2-sulfooxydecan-3-yl hydrogen sulfate
SMILESCCCCCCCC(OS(=O)(=O)O)C(C)OS(=O)(=O)O
InChIInChI=1S/C10H22O8S2/c1-3-4-5-6-7-8-10(18-20(14,15)16)9(2)17-19(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13)(H,14,15,16)
InChIKeyLBNSGWDOPXUGGU-UHFFFAOYSA-N
MW334.41 g/mol
LogP1.74
Rot. Bonds11

About 2-sulfooxydecan-3-yl hydrogen sulfate

2-sulfooxydecan-3-yl hydrogen sulfate (PubChem CID 21409613) has the molecular formula C10H22O8S2 and a molecular weight of 334.41 g/mol. Its IUPAC name is 2-sulfooxydecan-3-yl hydrogen sulfate.

Molecular Properties

Compound Name2-sulfooxydecan-3-yl hydrogen sulfate
PubChem CID21409613
Molecular FormulaC10H22O8S2
Molecular Weight334.41 g/mol
Exact Mass334.08
IUPAC Name2-sulfooxydecan-3-yl hydrogen sulfate
SMILESCCCCCCCC(OS(=O)(=O)O)C(C)OS(=O)(=O)O
InChIInChI=1S/C10H22O8S2/c1-3-4-5-6-7-8-10(18-20(14,15)16)9(2)17-19(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13)(H,14,15,16)
InChIKeyLBNSGWDOPXUGGU-UHFFFAOYSA-N
XLogP1.74
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyldecan-3-yl hydrogen sulfate
CID 154505461
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
3-ethylsulfonyloxynonan-2-yl ethanesulfonate
CID 89440098
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
CID 162150840
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
1-(dimethylamino)docosyl hydrogen sulfate
CID 155092143
3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
CID 89439711

Frequently Asked Questions

What is the IUPAC name of 2-sulfooxydecan-3-yl hydrogen sulfate?
The IUPAC name of 2-sulfooxydecan-3-yl hydrogen sulfate (CID 21409613) is 2-sulfooxydecan-3-yl hydrogen sulfate.
What is the SMILES notation for 2-sulfooxydecan-3-yl hydrogen sulfate?
The canonical SMILES for 2-sulfooxydecan-3-yl hydrogen sulfate is CCCCCCCC(OS(=O)(=O)O)C(C)OS(=O)(=O)O.
What is the InChIKey of 2-sulfooxydecan-3-yl hydrogen sulfate?
The InChIKey is LBNSGWDOPXUGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O8S2/c1-3-4-5-6-7-8-10(18-20(14,15)16)9(2)17-19(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 2-sulfooxydecan-3-yl hydrogen sulfate?
2-sulfooxydecan-3-yl hydrogen sulfate has a molecular weight of 334.41 g/mol, XLogP of 1.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfooxydecan-3-yl hydrogen sulfate is sourced from PubChem (CID 21409613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).