4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride

C8H5Cl2NO6S2 — CID 87722824

IUPAC4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride
SMILESCc1nc2c(O)c(S(=O)(=O)Cl)cc(S(=O)(=O)Cl)c2o1
InChIInChI=1S/C8H5Cl2NO6S2/c1-3-11-6-7(12)4(18(9,13)14)2-5(8(6)17-3)19(10,15)16/h2,12H,1H3
InChIKeyXJKJOJXWOVMAGT-UHFFFAOYSA-N
MW346.17 g/mol
LogP1.70
Rot. Bonds2

About 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride

4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride (PubChem CID 87722824) has the molecular formula C8H5Cl2NO6S2 and a molecular weight of 346.17 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride.

Molecular Properties

Compound Name4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride
PubChem CID87722824
Molecular FormulaC8H5Cl2NO6S2
Molecular Weight346.17 g/mol
Exact Mass344.89
IUPAC Name4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride
SMILESCc1nc2c(O)c(S(=O)(=O)Cl)cc(S(=O)(=O)Cl)c2o1
InChIInChI=1S/C8H5Cl2NO6S2/c1-3-11-6-7(12)4(18(9,13)14)2-5(8(6)17-3)19(10,15)16/h2,12H,1H3
InChIKeyXJKJOJXWOVMAGT-UHFFFAOYSA-N
XLogP1.70
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride?
The IUPAC name of 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride (CID 87722824) is 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride.
What is the SMILES notation for 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride?
The canonical SMILES for 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride is Cc1nc2c(O)c(S(=O)(=O)Cl)cc(S(=O)(=O)Cl)c2o1.
What is the InChIKey of 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride?
The InChIKey is XJKJOJXWOVMAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO6S2/c1-3-11-6-7(12)4(18(9,13)14)2-5(8(6)17-3)19(10,15)16/h2,12H,1H3.
What are the key properties of 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride?
4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride has a molecular weight of 346.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-1,3-benzoxazole-5,7-disulfonyl chloride is sourced from PubChem (CID 87722824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).