[2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate

C13H10Br2O4S — CID 126142703

IUPAC[2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1c(Br)cc(CO)cc1Br)c1ccccc1
InChIInChI=1S/C13H10Br2O4S/c14-11-6-9(8-16)7-12(15)13(11)19-20(17,18)10-4-2-1-3-5-10/h1-7,16H,8H2
InChIKeyUKYGLDGWFUSPTB-UHFFFAOYSA-N
MW422.09 g/mol
LogP3.47
Rot. Bonds4

About [2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate

[2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate (PubChem CID 126142703) has the molecular formula C13H10Br2O4S and a molecular weight of 422.09 g/mol. Its IUPAC name is [2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate
PubChem CID126142703
Molecular FormulaC13H10Br2O4S
Molecular Weight422.09 g/mol
Exact Mass419.87
IUPAC Name[2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1c(Br)cc(CO)cc1Br)c1ccccc1
InChIInChI=1S/C13H10Br2O4S/c14-11-6-9(8-16)7-12(15)13(11)19-20(17,18)10-4-2-1-3-5-10/h1-7,16H,8H2
InChIKeyUKYGLDGWFUSPTB-UHFFFAOYSA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.09
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dibromo-4-(2-phenylethoxy)phenyl]methanol
CID 107739120
2-(benzenesulfonyloxy)-3,4-dibromobenzenesulfonic acid
CID 91153241
(2,3,5,6-tetrabromo-4-chlorophenyl) benzenesulfonate
CID 154189341
[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126216804
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate
CID 126075940
3-[9-[4-(benzenesulfonyloxy)-3,5-dibromophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126075856
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223317
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate
CID 126079594
(3-amino-5-bromo-4-methoxyphenyl)methanol
CID 117100520

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate?
The IUPAC name of [2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate (CID 126142703) is [2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate?
The canonical SMILES for [2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate is O=S(=O)(Oc1c(Br)cc(CO)cc1Br)c1ccccc1.
What is the InChIKey of [2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate?
The InChIKey is UKYGLDGWFUSPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2O4S/c14-11-6-9(8-16)7-12(15)13(11)19-20(17,18)10-4-2-1-3-5-10/h1-7,16H,8H2.
What are the key properties of [2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate?
[2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate has a molecular weight of 422.09 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-(hydroxymethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 126142703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).