imidazol-1-yl dodecane-1-sulfonate

C15H28N2O3S — CID 174858383

IUPACimidazol-1-yl dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)On1ccnc1
InChIInChI=1S/C15H28N2O3S/c1-2-3-4-5-6-7-8-9-10-11-14-21(18,19)20-17-13-12-16-15-17/h12-13,15H,2-11,14H2,1H3
InChIKeyZKMDECGZQMYQTP-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.56
Rot. Bonds13

About imidazol-1-yl dodecane-1-sulfonate

imidazol-1-yl dodecane-1-sulfonate (PubChem CID 174858383) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is imidazol-1-yl dodecane-1-sulfonate.

Molecular Properties

Compound Nameimidazol-1-yl dodecane-1-sulfonate
PubChem CID174858383
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Nameimidazol-1-yl dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)On1ccnc1
InChIInChI=1S/C15H28N2O3S/c1-2-3-4-5-6-7-8-9-10-11-14-21(18,19)20-17-13-12-16-15-17/h12-13,15H,2-11,14H2,1H3
InChIKeyZKMDECGZQMYQTP-UHFFFAOYSA-N
XLogP3.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

imidazol-1-yl tetradecanoate
CID 175546759
imidazol-1-yl heptanoate
CID 175410491
1-butoxyimidazole
CID 89011034
imidazol-1-yl hexanoate;iron
CID 175419360
fluoro undecane-1-sulfonate;pyridine
CID 175161827
(2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate
CID 87734821
imidazol-1-yl (Z)-octadec-9-enoate
CID 141294503
hydroxymethyl heptane-1-sulfonate
CID 174685391
hexadecane;1-iodoimidazole
CID 174619636
1-ethylimidazole;octane
CID 145297576
(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate
CID 88740018
ethyl dodecane-1-sulfonate
CID 91372072

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl dodecane-1-sulfonate?
The IUPAC name of imidazol-1-yl dodecane-1-sulfonate (CID 174858383) is imidazol-1-yl dodecane-1-sulfonate.
What is the SMILES notation for imidazol-1-yl dodecane-1-sulfonate?
The canonical SMILES for imidazol-1-yl dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)On1ccnc1.
What is the InChIKey of imidazol-1-yl dodecane-1-sulfonate?
The InChIKey is ZKMDECGZQMYQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-2-3-4-5-6-7-8-9-10-11-14-21(18,19)20-17-13-12-16-15-17/h12-13,15H,2-11,14H2,1H3.
What are the key properties of imidazol-1-yl dodecane-1-sulfonate?
imidazol-1-yl dodecane-1-sulfonate has a molecular weight of 316.47 g/mol, XLogP of 3.56, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl dodecane-1-sulfonate is sourced from PubChem (CID 174858383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).