decyl hydrogen sulfate;dodecyl hydrogen sulfate

C22H48O8S2 — CID 87746197

IUPACdecyl hydrogen sulfate;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C12H26O4S.C10H22O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-12H2,1H3,(H,13,14,15);2-10H2,1H3,(H,11,12,13)
InChIKeyHSLRWFIINVYNKH-UHFFFAOYSA-N
MW504.75 g/mol
LogP6.67
Rot. Bonds22

About decyl hydrogen sulfate;dodecyl hydrogen sulfate

decyl hydrogen sulfate;dodecyl hydrogen sulfate (PubChem CID 87746197) has the molecular formula C22H48O8S2 and a molecular weight of 504.75 g/mol. Its IUPAC name is decyl hydrogen sulfate;dodecyl hydrogen sulfate.

Molecular Properties

Compound Namedecyl hydrogen sulfate;dodecyl hydrogen sulfate
PubChem CID87746197
Molecular FormulaC22H48O8S2
Molecular Weight504.75 g/mol
Exact Mass504.28
IUPAC Namedecyl hydrogen sulfate;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C12H26O4S.C10H22O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-12H2,1H3,(H,13,14,15);2-10H2,1H3,(H,11,12,13)
InChIKeyHSLRWFIINVYNKH-UHFFFAOYSA-N
XLogP6.67
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 56.67
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

Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
azane;N,N-dimethylmethanamine;octyl hydrogen sulfate
CID 174666846
potassium;dodecyl hydrogen sulfate;propane
CID 175112057
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743

Frequently Asked Questions

What is the IUPAC name of decyl hydrogen sulfate;dodecyl hydrogen sulfate?
The IUPAC name of decyl hydrogen sulfate;dodecyl hydrogen sulfate (CID 87746197) is decyl hydrogen sulfate;dodecyl hydrogen sulfate.
What is the SMILES notation for decyl hydrogen sulfate;dodecyl hydrogen sulfate?
The canonical SMILES for decyl hydrogen sulfate;dodecyl hydrogen sulfate is CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCOS(=O)(=O)O.
What is the InChIKey of decyl hydrogen sulfate;dodecyl hydrogen sulfate?
The InChIKey is HSLRWFIINVYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.C10H22O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-12H2,1H3,(H,13,14,15);2-10H2,1H3,(H,11,12,13).
What are the key properties of decyl hydrogen sulfate;dodecyl hydrogen sulfate?
decyl hydrogen sulfate;dodecyl hydrogen sulfate has a molecular weight of 504.75 g/mol, XLogP of 6.67, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl hydrogen sulfate;dodecyl hydrogen sulfate is sourced from PubChem (CID 87746197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).