CID 90333372

C7H13FN2O3S — CID 90333372

IUPAC—
SMILESCCCc1[nH]cc[n+]1C.O=S(=O)([O-])F
InChIInChI=1S/C7H12N2.FHO3S/c1-3-4-7-8-5-6-9(7)2;1-5(2,3)4/h5-6H,3-4H2,1-2H3;(H,2,3,4)
InChIKeyXCHODBUZNOCQRF-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.21
Rot. Bonds2

About CID 90333372

CID 90333372 (PubChem CID 90333372) has the molecular formula C7H13FN2O3S and a molecular weight of 224.26 g/mol.

Molecular Properties

Compound NameCID 90333372
PubChem CID90333372
Molecular FormulaC7H13FN2O3S
Molecular Weight224.26 g/mol
Exact Mass224.06
IUPAC Name—
SMILESCCCc1[nH]cc[n+]1C.O=S(=O)([O-])F
InChIInChI=1S/C7H12N2.FHO3S/c1-3-4-7-8-5-6-9(7)2;1-5(2,3)4/h5-6H,3-4H2,1-2H3;(H,2,3,4)
InChIKeyXCHODBUZNOCQRF-UHFFFAOYSA-N
XLogP0.21
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-methyl-2-octadecyl-1H-imidazol-3-ium
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3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
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2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23144966
4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
CID 141252553
bis(trifluoromethylsulfonyl)azanide;2-ethyl-3-methyl-1H-imidazol-3-ium
CID 23118338
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87773230
2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium
CID 173474418
bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate
CID 69083321
2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
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Frequently Asked Questions

What is the IUPAC name of CID 90333372?
The IUPAC name of CID 90333372 (CID 90333372) is not available.
What is the SMILES notation for CID 90333372?
The canonical SMILES for CID 90333372 is CCCc1[nH]cc[n+]1C.O=S(=O)([O-])F.
What is the InChIKey of CID 90333372?
The InChIKey is XCHODBUZNOCQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.FHO3S/c1-3-4-7-8-5-6-9(7)2;1-5(2,3)4/h5-6H,3-4H2,1-2H3;(H,2,3,4).
What are the key properties of CID 90333372?
CID 90333372 has a molecular weight of 224.26 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90333372 is sourced from PubChem (CID 90333372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).