2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride

C8H8ClN2O4S- — CID 43829262

IUPAC2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
SMILESO=S(=O)(O)c1ccc2nc(CO)[nH]c2c1.[Cl-]
InChIInChI=1S/C8H8N2O4S.ClH/c11-4-8-9-6-2-1-5(15(12,13)14)3-7(6)10-8;/h1-3,11H,4H2,(H,9,10)(H,12,13,14);1H/p-1
InChIKeyAIQKWUJLEJDCNK-UHFFFAOYSA-M
MW263.68 g/mol
LogP-2.69
Rot. Bonds2

About 2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride

2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride (PubChem CID 43829262) has the molecular formula C8H8ClN2O4S- and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride.

Molecular Properties

Compound Name2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
PubChem CID43829262
Molecular FormulaC8H8ClN2O4S-
Molecular Weight263.68 g/mol
Exact Mass262.99
IUPAC Name2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
SMILESO=S(=O)(O)c1ccc2nc(CO)[nH]c2c1.[Cl-]
InChIInChI=1S/C8H8N2O4S.ClH/c11-4-8-9-6-2-1-5(15(12,13)14)3-7(6)10-8;/h1-3,11H,4H2,(H,9,10)(H,12,13,14);1H/p-1
InChIKeyAIQKWUJLEJDCNK-UHFFFAOYSA-M
XLogP-2.69
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 5-2.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[6-[[2-(hydroxymethyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]methanol
CID 1080107
2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid
CID 138745875
[6-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]methanol
CID 816966
sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride
CID 173408030
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
2-(aminomethyl)-3H-benzimidazole-5-sulfonate
CID 153436267
2-ethyl-3H-benzimidazole-5-sulfonamide
CID 60649079
2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid
CID 11374789
2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
CID 145332196
[2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite
CID 20663686
dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 160933616
2-methyl-1-(6-methylsulfonyl-1H-benzimidazol-2-yl)propan-2-amine
CID 64671829

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride?
The IUPAC name of 2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride (CID 43829262) is 2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride.
What is the SMILES notation for 2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride?
The canonical SMILES for 2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride is O=S(=O)(O)c1ccc2nc(CO)[nH]c2c1.[Cl-].
What is the InChIKey of 2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride?
The InChIKey is AIQKWUJLEJDCNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8N2O4S.ClH/c11-4-8-9-6-2-1-5(15(12,13)14)3-7(6)10-8;/h1-3,11H,4H2,(H,9,10)(H,12,13,14);1H/p-1.
What are the key properties of 2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride?
2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride has a molecular weight of 263.68 g/mol, XLogP of -2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride is sourced from PubChem (CID 43829262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).