fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid

C8H13F3N2O3S — CID 174660894

IUPACfluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid
SMILESCC(CCc1ncc[nH]1)S(=O)(=O)O.FC(F)F
InChIInChI=1S/C7H12N2O3S.CHF3/c1-6(13(10,11)12)2-3-7-8-4-5-9-7;2-1(3)4/h4-6H,2-3H2,1H3,(H,8,9)(H,10,11,12);1H
InChIKeyCBQLFSVBYTUAIP-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.80
Rot. Bonds4

About fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid

fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid (PubChem CID 174660894) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid.

Molecular Properties

Compound Namefluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid
PubChem CID174660894
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Namefluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid
SMILESCC(CCc1ncc[nH]1)S(=O)(=O)O.FC(F)F
InChIInChI=1S/C7H12N2O3S.CHF3/c1-6(13(10,11)12)2-3-7-8-4-5-9-7;2-1(3)4/h4-6H,2-3H2,1H3,(H,8,9)(H,10,11,12);1H
InChIKeyCBQLFSVBYTUAIP-UHFFFAOYSA-N
XLogP1.80
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid?
The IUPAC name of fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid (CID 174660894) is fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid.
What is the SMILES notation for fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid?
The canonical SMILES for fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid is CC(CCc1ncc[nH]1)S(=O)(=O)O.FC(F)F.
What is the InChIKey of fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid?
The InChIKey is CBQLFSVBYTUAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S.CHF3/c1-6(13(10,11)12)2-3-7-8-4-5-9-7;2-1(3)4/h4-6H,2-3H2,1H3,(H,8,9)(H,10,11,12);1H.
What are the key properties of fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid?
fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid has a molecular weight of 274.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroform;4-(1H-imidazol-2-yl)butane-2-sulfonic acid is sourced from PubChem (CID 174660894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).