(4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate

C13H16N2O4S — CID 99837565

IUPAC(4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate
SMILESCO[C@@H](C)CS(=O)(=O)Oc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H16N2O4S/c1-11(18-2)9-20(16,17)19-13-5-3-12(4-6-13)15-8-7-14-10-15/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1
InChIKeyCOZMRCRCAICTTP-NSHDSACASA-N
MW296.35 g/mol
LogP1.62
Rot. Bonds6

About (4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate

(4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate (PubChem CID 99837565) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate.

Molecular Properties

Compound Name(4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate
PubChem CID99837565
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate
SMILESCO[C@@H](C)CS(=O)(=O)Oc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H16N2O4S/c1-11(18-2)9-20(16,17)19-13-5-3-12(4-6-13)15-8-7-14-10-15/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1
InChIKeyCOZMRCRCAICTTP-NSHDSACASA-N
XLogP1.62
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate?
The IUPAC name of (4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate (CID 99837565) is (4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate.
What is the SMILES notation for (4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate?
The canonical SMILES for (4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate is CO[C@@H](C)CS(=O)(=O)Oc1ccc(-n2ccnc2)cc1.
What is the InChIKey of (4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate?
The InChIKey is COZMRCRCAICTTP-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-11(18-2)9-20(16,17)19-13-5-3-12(4-6-13)15-8-7-14-10-15/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate?
(4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate has a molecular weight of 296.35 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate is sourced from PubChem (CID 99837565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).