[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate

C16H17BrO5S — CID 78254325

IUPAC[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C16H17BrO5S/c1-23(19,20)22-12-6-7-13-15(8-12)21-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-5,9,12-13,15H,6-8H2,1H3
InChIKeyBAWDVZUTSJBJPI-UHFFFAOYSA-N
MW401.28 g/mol
LogP2.90
Rot. Bonds3

About [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate

[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate (PubChem CID 78254325) has the molecular formula C16H17BrO5S and a molecular weight of 401.28 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate
PubChem CID78254325
Molecular FormulaC16H17BrO5S
Molecular Weight401.28 g/mol
Exact Mass400.00
IUPAC Name[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C16H17BrO5S/c1-23(19,20)22-12-6-7-13-15(8-12)21-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-5,9,12-13,15H,6-8H2,1H3
InChIKeyBAWDVZUTSJBJPI-UHFFFAOYSA-N
XLogP2.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 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 [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate?
The IUPAC name of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate (CID 78254325) is [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate.
What is the SMILES notation for [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate?
The canonical SMILES for [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate is CS(=O)(=O)OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1.
What is the InChIKey of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate?
The InChIKey is BAWDVZUTSJBJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO5S/c1-23(19,20)22-12-6-7-13-15(8-12)21-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-5,9,12-13,15H,6-8H2,1H3.
What are the key properties of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate?
[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate has a molecular weight of 401.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate is sourced from PubChem (CID 78254325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).