phenyl imidazole-1-sulfonate

C9H8N2O3S — CID 90409877

IUPACphenyl imidazole-1-sulfonate
SMILESO=S(=O)(Oc1ccccc1)n1ccnc1
InChIInChI=1S/C9H8N2O3S/c12-15(13,11-7-6-10-8-11)14-9-4-2-1-3-5-9/h1-8H
InChIKeyNTKIVUNQWDCFDZ-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.05
Rot. Bonds3

About phenyl imidazole-1-sulfonate

phenyl imidazole-1-sulfonate (PubChem CID 90409877) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is phenyl imidazole-1-sulfonate.

Molecular Properties

Compound Namephenyl imidazole-1-sulfonate
PubChem CID90409877
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Namephenyl imidazole-1-sulfonate
SMILESO=S(=O)(Oc1ccccc1)n1ccnc1
InChIInChI=1S/C9H8N2O3S/c12-15(13,11-7-6-10-8-11)14-9-4-2-1-3-5-9/h1-8H
InChIKeyNTKIVUNQWDCFDZ-UHFFFAOYSA-N
XLogP1.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl imidazole-1-sulfonate?
The IUPAC name of phenyl imidazole-1-sulfonate (CID 90409877) is phenyl imidazole-1-sulfonate.
What is the SMILES notation for phenyl imidazole-1-sulfonate?
The canonical SMILES for phenyl imidazole-1-sulfonate is O=S(=O)(Oc1ccccc1)n1ccnc1.
What is the InChIKey of phenyl imidazole-1-sulfonate?
The InChIKey is NTKIVUNQWDCFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c12-15(13,11-7-6-10-8-11)14-9-4-2-1-3-5-9/h1-8H.
What are the key properties of phenyl imidazole-1-sulfonate?
phenyl imidazole-1-sulfonate has a molecular weight of 224.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl imidazole-1-sulfonate is sourced from PubChem (CID 90409877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).