hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid

C8H16N2O7S2 — CID 87558829

IUPAChydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid
SMILESCCCC(CS(=O)(=O)O)[n+]1cc[nH]c1.O=S(=O)([O-])O
InChIInChI=1S/C8H14N2O3S.H2O4S/c1-2-3-8(6-14(11,12)13)10-5-4-9-7-10;1-5(2,3)4/h4-5,7-8H,2-3,6H2,1H3,(H,11,12,13);(H2,1,2,3,4)
InChIKeyFDRCTGXNYAFEAF-UHFFFAOYSA-N
MW316.36 g/mol
LogP-0.46
Rot. Bonds5

About hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid

hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid (PubChem CID 87558829) has the molecular formula C8H16N2O7S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid.

Molecular Properties

Compound Namehydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid
PubChem CID87558829
Molecular FormulaC8H16N2O7S2
Molecular Weight316.36 g/mol
Exact Mass316.04
IUPAC Namehydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid
SMILESCCCC(CS(=O)(=O)O)[n+]1cc[nH]c1.O=S(=O)([O-])O
InChIInChI=1S/C8H14N2O3S.H2O4S/c1-2-3-8(6-14(11,12)13)10-5-4-9-7-10;1-5(2,3)4/h4-5,7-8H,2-3,6H2,1H3,(H,11,12,13);(H2,1,2,3,4)
InChIKeyFDRCTGXNYAFEAF-UHFFFAOYSA-N
XLogP-0.46
TPSA151.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

3-hexan-3-yl-1H-imidazol-3-ium;1,2,3-trimethylimidazol-1-ium;carbonate
CID 175400762
hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid
CID 155662673
bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate
CID 175400751
3-octan-2-yl-1H-imidazol-3-ium
CID 66724305
hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol
CID 176903750
3-(5-methylnonan-4-yl)-1H-imidazol-3-ium
CID 66963221
3-(2-methyloctan-4-yl)-1H-imidazol-3-ium tetrafluoroborate
CID 175301777
3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride
CID 67198219
3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate
CID 21197166
2,6-dimethylundecan-1-ol sulfate
CID 18328665
disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride
CID 158223415
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid?
The IUPAC name of hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid (CID 87558829) is hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid.
What is the SMILES notation for hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid?
The canonical SMILES for hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid is CCCC(CS(=O)(=O)O)[n+]1cc[nH]c1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid?
The InChIKey is FDRCTGXNYAFEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S.H2O4S/c1-2-3-8(6-14(11,12)13)10-5-4-9-7-10;1-5(2,3)4/h4-5,7-8H,2-3,6H2,1H3,(H,11,12,13);(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid?
hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid has a molecular weight of 316.36 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)pentane-1-sulfonic acid is sourced from PubChem (CID 87558829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).