[6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid

C14H10FN3O5S — CID 22107548

IUPAC[6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C14H10FN3O5S/c15-8-1-4-10(5-2-8)24(21,22)23-9-3-6-11-12(7-9)17-13(16-11)18-14(19)20/h1-7H,(H,19,20)(H2,16,17,18)
InChIKeyJZSMRBMYSYDVJW-UHFFFAOYSA-N
MW351.32 g/mol
LogP2.56
Rot. Bonds4

About [6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid

[6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 22107548) has the molecular formula C14H10FN3O5S and a molecular weight of 351.32 g/mol. Its IUPAC name is [6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
PubChem CID22107548
Molecular FormulaC14H10FN3O5S
Molecular Weight351.32 g/mol
Exact Mass351.03
IUPAC Name[6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C14H10FN3O5S/c15-8-1-4-10(5-2-8)24(21,22)23-9-3-6-11-12(7-9)17-13(16-11)18-14(19)20/h1-7H,(H,19,20)(H2,16,17,18)
InChIKeyJZSMRBMYSYDVJW-UHFFFAOYSA-N
XLogP2.56
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid (CID 22107548) is [6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of [6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is JZSMRBMYSYDVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O5S/c15-8-1-4-10(5-2-8)24(21,22)23-9-3-6-11-12(7-9)17-13(16-11)18-14(19)20/h1-7H,(H,19,20)(H2,16,17,18).
What are the key properties of [6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid?
[6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 351.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 22107548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).