[1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid

C15H13Cl2N2O3PS — CID 123474633

IUPAC[1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid
SMILESCc1ccc(Cl)c(C(S)(c2nc3ccccc3[nH]2)P(=O)(O)O)c1Cl
InChIInChI=1S/C15H13Cl2N2O3PS/c1-8-6-7-9(16)12(13(8)17)15(24,23(20,21)22)14-18-10-4-2-3-5-11(10)19-14/h2-7,24H,1H3,(H,18,19)(H2,20,21,22)
InChIKeyVPSWLXCHFAALNW-UHFFFAOYSA-N
MW403.23 g/mol
LogP4.49
Rot. Bonds3

About [1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid

[1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid (PubChem CID 123474633) has the molecular formula C15H13Cl2N2O3PS and a molecular weight of 403.23 g/mol. Its IUPAC name is [1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid.

Molecular Properties

Compound Name[1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid
PubChem CID123474633
Molecular FormulaC15H13Cl2N2O3PS
Molecular Weight403.23 g/mol
Exact Mass401.98
IUPAC Name[1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid
SMILESCc1ccc(Cl)c(C(S)(c2nc3ccccc3[nH]2)P(=O)(O)O)c1Cl
InChIInChI=1S/C15H13Cl2N2O3PS/c1-8-6-7-9(16)12(13(8)17)15(24,23(20,21)22)14-18-10-4-2-3-5-11(10)19-14/h2-7,24H,1H3,(H,18,19)(H2,20,21,22)
InChIKeyVPSWLXCHFAALNW-UHFFFAOYSA-N
XLogP4.49
TPSA86.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate
CID 87788958
2-[2-(1H-benzimidazol-2-yl)propan-2-yl]-1H-benzimidazole
CID 66628016
N-(4-chloro-3-methylphenyl)-1H-benzimidazol-2-amine
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N-(1H-benzimidazol-2-yl)-2-chloro-4-methylbenzamide
CID 106505887
N-(1H-benzimidazol-2-yl)-2,5-dimethylbenzamide
CID 2082902
1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol
CID 57302546
2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)
CID 88707489
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-3-chloro-4-methylbenzamide
CID 164954521
1H-benzimidazol-2-yl dihydrogen phosphate
CID 174491341
(1H-benzimidazol-2-ylamino)methylphosphonic acid
CID 57013853
2-(4-chloro-2,5-dimethylphenyl)-1H-benzimidazole
CID 168554186
2-methyl-1H-benzimidazole
CID 11984

Frequently Asked Questions

What is the IUPAC name of [1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid?
The IUPAC name of [1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid (CID 123474633) is [1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid.
What is the SMILES notation for [1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid?
The canonical SMILES for [1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid is Cc1ccc(Cl)c(C(S)(c2nc3ccccc3[nH]2)P(=O)(O)O)c1Cl.
What is the InChIKey of [1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid?
The InChIKey is VPSWLXCHFAALNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N2O3PS/c1-8-6-7-9(16)12(13(8)17)15(24,23(20,21)22)14-18-10-4-2-3-5-11(10)19-14/h2-7,24H,1H3,(H,18,19)(H2,20,21,22).
What are the key properties of [1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid?
[1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid has a molecular weight of 403.23 g/mol, XLogP of 4.49, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1H-benzimidazol-2-yl-(2,6-dichloro-3-methylphenyl)-sulfanylmethyl]phosphonic acid is sourced from PubChem (CID 123474633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).