decane-1-sulfonic acid;decyl hydrogen sulfate

C20H44O7S2 — CID 160659101

IUPACdecane-1-sulfonic acid;decyl hydrogen sulfate
SMILESCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C10H22O4S.C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13);2-10H2,1H3,(H,11,12,13)
InChIKeyRLKYNBZGYWQDOO-UHFFFAOYSA-N
MW460.70 g/mol
LogP5.96
Rot. Bonds19

About decane-1-sulfonic acid;decyl hydrogen sulfate

decane-1-sulfonic acid;decyl hydrogen sulfate (PubChem CID 160659101) has the molecular formula C20H44O7S2 and a molecular weight of 460.70 g/mol. Its IUPAC name is decane-1-sulfonic acid;decyl hydrogen sulfate.

Molecular Properties

Compound Namedecane-1-sulfonic acid;decyl hydrogen sulfate
PubChem CID160659101
Molecular FormulaC20H44O7S2
Molecular Weight460.70 g/mol
Exact Mass460.25
IUPAC Namedecane-1-sulfonic acid;decyl hydrogen sulfate
SMILESCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C10H22O4S.C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13);2-10H2,1H3,(H,11,12,13)
InChIKeyRLKYNBZGYWQDOO-UHFFFAOYSA-N
XLogP5.96
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
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
decane-1-sulfonic acid
CID 157391186
azane;N,N-dimethylmethanamine;octyl hydrogen sulfate
CID 174666846

Frequently Asked Questions

What is the IUPAC name of decane-1-sulfonic acid;decyl hydrogen sulfate?
The IUPAC name of decane-1-sulfonic acid;decyl hydrogen sulfate (CID 160659101) is decane-1-sulfonic acid;decyl hydrogen sulfate.
What is the SMILES notation for decane-1-sulfonic acid;decyl hydrogen sulfate?
The canonical SMILES for decane-1-sulfonic acid;decyl hydrogen sulfate is CCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCS(=O)(=O)O.
What is the InChIKey of decane-1-sulfonic acid;decyl hydrogen sulfate?
The InChIKey is RLKYNBZGYWQDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S.C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13);2-10H2,1H3,(H,11,12,13).
What are the key properties of decane-1-sulfonic acid;decyl hydrogen sulfate?
decane-1-sulfonic acid;decyl hydrogen sulfate has a molecular weight of 460.70 g/mol, XLogP of 5.96, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decane-1-sulfonic acid;decyl hydrogen sulfate is sourced from PubChem (CID 160659101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).