2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate

C15H13Br2NO4S — CID 11123440

IUPAC2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1c2ccc(Br)cc2Oc2cc(Br)ccc21
InChIInChI=1S/C15H13Br2NO4S/c1-23(19,20)21-7-6-18-12-4-2-10(16)8-14(12)22-15-9-11(17)3-5-13(15)18/h2-5,8-9H,6-7H2,1H3
InChIKeyMSLPDKDWNNBZEB-UHFFFAOYSA-N
MW463.15 g/mol
LogP4.43
Rot. Bonds4

About 2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate

2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate (PubChem CID 11123440) has the molecular formula C15H13Br2NO4S and a molecular weight of 463.15 g/mol. Its IUPAC name is 2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate
PubChem CID11123440
Molecular FormulaC15H13Br2NO4S
Molecular Weight463.15 g/mol
Exact Mass460.89
IUPAC Name2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1c2ccc(Br)cc2Oc2cc(Br)ccc21
InChIInChI=1S/C15H13Br2NO4S/c1-23(19,20)21-7-6-18-12-4-2-10(16)8-14(12)22-15-9-11(17)3-5-13(15)18/h2-5,8-9H,6-7H2,1H3
InChIKeyMSLPDKDWNNBZEB-UHFFFAOYSA-N
XLogP4.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.15
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate 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-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate?
The IUPAC name of 2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate (CID 11123440) is 2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate is CS(=O)(=O)OCCN1c2ccc(Br)cc2Oc2cc(Br)ccc21.
What is the InChIKey of 2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate?
The InChIKey is MSLPDKDWNNBZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO4S/c1-23(19,20)21-7-6-18-12-4-2-10(16)8-14(12)22-15-9-11(17)3-5-13(15)18/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate?
2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate has a molecular weight of 463.15 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate is sourced from PubChem (CID 11123440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).