[4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol

C12H15BrO5S — CID 20735535

IUPAC[4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol
SMILESO=S(=O)(c1ccc(Br)cc1)C1(C(O)O)CCOCC1
InChIInChI=1S/C12H15BrO5S/c13-9-1-3-10(4-2-9)19(16,17)12(11(14)15)5-7-18-8-6-12/h1-4,11,14-15H,5-8H2
InChIKeyPGXFZDBILLTWHB-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.08
Rot. Bonds3

About [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol

[4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol (PubChem CID 20735535) has the molecular formula C12H15BrO5S and a molecular weight of 351.22 g/mol. Its IUPAC name is [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol.

Molecular Properties

Compound Name[4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol
PubChem CID20735535
Molecular FormulaC12H15BrO5S
Molecular Weight351.22 g/mol
Exact Mass349.98
IUPAC Name[4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol
SMILESO=S(=O)(c1ccc(Br)cc1)C1(C(O)O)CCOCC1
InChIInChI=1S/C12H15BrO5S/c13-9-1-3-10(4-2-9)19(16,17)12(11(14)15)5-7-18-8-6-12/h1-4,11,14-15H,5-8H2
InChIKeyPGXFZDBILLTWHB-UHFFFAOYSA-N
XLogP1.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol with MolForge

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

Launch Full Analysis

Related Compounds

4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]oxane
CID 156684428
4-[(4-Bromo-3-fluorophenyl)sulfonylmethyl]oxane
CID 156684436
4-(4-Bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane
CID 20735534
4-(((4-bromophenyl)sulfonyl)methyl)tetrahydro-2H-pyran-4-ol
CID 21700147
4-(4-Bromophenyl)sulfonyloxane-4-carboxylic acid
CID 22485319
Methyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
CID 22985976
2-[(4-Bromophenyl)sulfonylmethoxy]oxane
CID 58552995
4-((4-bromophenylsulfonyl)methyl)tetrahydro-2H-pyran
CID 59495197
4-(4-Bromophenylsulfonyl)-tetrahydro-2H-pyran
CID 59495199
2-(4-Bromophenyl)sulfonyloxane
CID 70501464
4-[(4-Bromophenyl)sulfonylmethoxymethyl]-4-methyloxane
CID 156684408
4-[(4-Bromophenyl)sulfonylmethoxymethyl]oxane
CID 156684430

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol?
The IUPAC name of [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol (CID 20735535) is [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol.
What is the SMILES notation for [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol?
The canonical SMILES for [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol is O=S(=O)(c1ccc(Br)cc1)C1(C(O)O)CCOCC1.
What is the InChIKey of [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol?
The InChIKey is PGXFZDBILLTWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5S/c13-9-1-3-10(4-2-9)19(16,17)12(11(14)15)5-7-18-8-6-12/h1-4,11,14-15H,5-8H2.
What are the key properties of [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol?
[4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol has a molecular weight of 351.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)sulfonyloxan-4-yl]methanediol is sourced from PubChem (CID 20735535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).