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

C13H13Cl2NO6S2 — CID 87722830

IUPAC2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(S(=O)(=O)Cl)c2oc(C3CCCCC3)nc2c1O
InChIInChI=1S/C13H13Cl2NO6S2/c14-23(18,19)8-6-9(24(15,20)21)12-10(11(8)17)16-13(22-12)7-4-2-1-3-5-7/h6-7,17H,1-5H2
InChIKeySQZDMVVBZDOLEK-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.44
Rot. Bonds3

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

2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride (PubChem CID 87722830) has the molecular formula C13H13Cl2NO6S2 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride.

Molecular Properties

Compound Name2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride
PubChem CID87722830
Molecular FormulaC13H13Cl2NO6S2
Molecular Weight414.29 g/mol
Exact Mass412.96
IUPAC Name2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(S(=O)(=O)Cl)c2oc(C3CCCCC3)nc2c1O
InChIInChI=1S/C13H13Cl2NO6S2/c14-23(18,19)8-6-9(24(15,20)21)12-10(11(8)17)16-13(22-12)7-4-2-1-3-5-7/h6-7,17H,1-5H2
InChIKeySQZDMVVBZDOLEK-UHFFFAOYSA-N
XLogP3.44
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclohexyl-4-hydroxy-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 2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride?
The IUPAC name of 2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride (CID 87722830) is 2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride.
What is the SMILES notation for 2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride?
The canonical SMILES for 2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride is O=S(=O)(Cl)c1cc(S(=O)(=O)Cl)c2oc(C3CCCCC3)nc2c1O.
What is the InChIKey of 2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride?
The InChIKey is SQZDMVVBZDOLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO6S2/c14-23(18,19)8-6-9(24(15,20)21)12-10(11(8)17)16-13(22-12)7-4-2-1-3-5-7/h6-7,17H,1-5H2.
What are the key properties of 2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride?
2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride has a molecular weight of 414.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-hydroxy-1,3-benzoxazole-5,7-disulfonyl chloride is sourced from PubChem (CID 87722830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).