5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid

C11H13BrO4S — CID 174432536

IUPAC5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid
SMILESCC1(C)CC(S(=O)(=O)O)Oc2cccc(Br)c21
InChIInChI=1S/C11H13BrO4S/c1-11(2)6-9(17(13,14)15)16-8-5-3-4-7(12)10(8)11/h3-5,9H,6H2,1-2H3,(H,13,14,15)
InChIKeyTVHCBWLRWWWRTO-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.72
Rot. Bonds1

About 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid

5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid (PubChem CID 174432536) has the molecular formula C11H13BrO4S and a molecular weight of 321.19 g/mol. Its IUPAC name is 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid.

Molecular Properties

Compound Name5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid
PubChem CID174432536
Molecular FormulaC11H13BrO4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Name5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid
SMILESCC1(C)CC(S(=O)(=O)O)Oc2cccc(Br)c21
InChIInChI=1S/C11H13BrO4S/c1-11(2)6-9(17(13,14)15)16-8-5-3-4-7(12)10(8)11/h3-5,9H,6H2,1-2H3,(H,13,14,15)
InChIKeyTVHCBWLRWWWRTO-UHFFFAOYSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid 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 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid?
The IUPAC name of 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid (CID 174432536) is 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid.
What is the SMILES notation for 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid?
The canonical SMILES for 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid is CC1(C)CC(S(=O)(=O)O)Oc2cccc(Br)c21.
What is the InChIKey of 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid?
The InChIKey is TVHCBWLRWWWRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S/c1-11(2)6-9(17(13,14)15)16-8-5-3-4-7(12)10(8)11/h3-5,9H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid?
5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid has a molecular weight of 321.19 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,4-dimethyl-2,3-dihydrochromene-2-sulfonic acid is sourced from PubChem (CID 174432536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).