sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride

C13H17ClF3N2NaO3S — CID 21118605

IUPACsodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride
SMILESCC1N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc2[NH+]1C.[Cl-].[Na+]
InChIInChI=1S/C13H17F3N2O3S.ClH.Na/c1-9-17(2)11-5-4-10(13(14,15)16)8-12(11)18(9)6-3-7-22(19,20)21;;/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20,21);1H;/q;;+1/p-1
InChIKeyRMWLSAIWEOIULK-UHFFFAOYSA-M
MW396.79 g/mol
LogP-5.04
Rot. Bonds4

About sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride

sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride (PubChem CID 21118605) has the molecular formula C13H17ClF3N2NaO3S and a molecular weight of 396.79 g/mol. Its IUPAC name is sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride.

Molecular Properties

Compound Namesodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride
PubChem CID21118605
Molecular FormulaC13H17ClF3N2NaO3S
Molecular Weight396.79 g/mol
Exact Mass396.05
IUPAC Namesodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride
SMILESCC1N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc2[NH+]1C.[Cl-].[Na+]
InChIInChI=1S/C13H17F3N2O3S.ClH.Na/c1-9-17(2)11-5-4-10(13(14,15)16)8-12(11)18(9)6-3-7-22(19,20)21;;/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20,21);1H;/q;;+1/p-1
InChIKeyRMWLSAIWEOIULK-UHFFFAOYSA-M
XLogP-5.04
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 5-5.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride?
The IUPAC name of sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride (CID 21118605) is sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride.
What is the SMILES notation for sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride?
The canonical SMILES for sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride is CC1N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc2[NH+]1C.[Cl-].[Na+].
What is the InChIKey of sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride?
The InChIKey is RMWLSAIWEOIULK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17F3N2O3S.ClH.Na/c1-9-17(2)11-5-4-10(13(14,15)16)8-12(11)18(9)6-3-7-22(19,20)21;;/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20,21);1H;/q;;+1/p-1.
What are the key properties of sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride?
sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride has a molecular weight of 396.79 g/mol, XLogP of -5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[2,3-dimethyl-6-(trifluoromethyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]propane-1-sulfonate;chloride is sourced from PubChem (CID 21118605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).