(3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate

C14H12N2O5S — CID 71902122

IUPAC(3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate
SMILESCOc1cccc(OS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C14H12N2O5S/c1-20-9-3-2-4-10(7-9)21-22(18,19)11-5-6-12-13(8-11)16-14(17)15-12/h2-8H,1H3,(H2,15,16,17)
InChIKeyOBSOYCGLKCYADS-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.63
Rot. Bonds4

About (3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate

(3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate (PubChem CID 71902122) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is (3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate.

Molecular Properties

Compound Name(3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate
PubChem CID71902122
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name(3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate
SMILESCOc1cccc(OS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C14H12N2O5S/c1-20-9-3-2-4-10(7-9)21-22(18,19)11-5-6-12-13(8-11)16-14(17)15-12/h2-8H,1H3,(H2,15,16,17)
InChIKeyOBSOYCGLKCYADS-UHFFFAOYSA-N
XLogP1.63
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-methoxy-1,3-dihydrobenzimidazol-2-one
CID 143892741
(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate
CID 52565592
N-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110672585
N-(2,4-dimethoxyphenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 7586552
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
(3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 26948780
(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
1-chlorosulfonyloxy-3-methoxybenzene
CID 55280544
CID 172849383
CID 172849383
5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 46953530
6-methoxy-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydroquinolin-4-one
CID 110406799
imino-(3-methoxyphenyl)-methyl-oxo-λ6-sulfane
CID 102433412

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate?
The IUPAC name of (3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate (CID 71902122) is (3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate.
What is the SMILES notation for (3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate?
The canonical SMILES for (3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate is COc1cccc(OS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1.
What is the InChIKey of (3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate?
The InChIKey is OBSOYCGLKCYADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-20-9-3-2-4-10(7-9)21-22(18,19)11-5-6-12-13(8-11)16-14(17)15-12/h2-8H,1H3,(H2,15,16,17).
What are the key properties of (3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate?
(3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate has a molecular weight of 320.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate is sourced from PubChem (CID 71902122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).