4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate

C14H10FN2O2S- — CID 91048066

IUPAC4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate
SMILESCc1nc2ccc(F)cc2n1-c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C14H11FN2O2S/c1-9-16-13-7-2-10(15)8-14(13)17(9)11-3-5-12(6-4-11)20(18)19/h2-8H,1H3,(H,18,19)/p-1
InChIKeyWOEUZLKZNQXCQQ-UHFFFAOYSA-M
MW289.31 g/mol
LogP2.71
Rot. Bonds2

About 4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate

4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate (PubChem CID 91048066) has the molecular formula C14H10FN2O2S- and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate.

Molecular Properties

Compound Name4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate
PubChem CID91048066
Molecular FormulaC14H10FN2O2S-
Molecular Weight289.31 g/mol
Exact Mass289.05
IUPAC Name4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate
SMILESCc1nc2ccc(F)cc2n1-c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C14H11FN2O2S/c1-9-16-13-7-2-10(15)8-14(13)17(9)11-3-5-12(6-4-11)20(18)19/h2-8H,1H3,(H,18,19)/p-1
InChIKeyWOEUZLKZNQXCQQ-UHFFFAOYSA-M
XLogP2.71
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate?
The IUPAC name of 4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate (CID 91048066) is 4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate.
What is the SMILES notation for 4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate?
The canonical SMILES for 4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate is Cc1nc2ccc(F)cc2n1-c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate?
The InChIKey is WOEUZLKZNQXCQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11FN2O2S/c1-9-16-13-7-2-10(15)8-14(13)17(9)11-3-5-12(6-4-11)20(18)19/h2-8H,1H3,(H,18,19)/p-1.
What are the key properties of 4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate?
4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate has a molecular weight of 289.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate is sourced from PubChem (CID 91048066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).