[4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate

C20H15BrO5S — CID 1307574

IUPAC[4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate
SMILESO=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C20H15BrO5S/c21-15-8-11-19(22)18(12-15)20(23)26-13-14-6-9-17(10-7-14)27(24,25)16-4-2-1-3-5-16/h1-12,22H,13H2
InChIKeyBCCRVQICQZFACN-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.34
Rot. Bonds5

About [4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate

[4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate (PubChem CID 1307574) has the molecular formula C20H15BrO5S and a molecular weight of 447.31 g/mol. Its IUPAC name is [4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate
PubChem CID1307574
Molecular FormulaC20H15BrO5S
Molecular Weight447.31 g/mol
Exact Mass445.98
IUPAC Name[4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate
SMILESO=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C20H15BrO5S/c21-15-8-11-19(22)18(12-15)20(23)26-13-14-6-9-17(10-7-14)27(24,25)16-4-2-1-3-5-16/h1-12,22H,13H2
InChIKeyBCCRVQICQZFACN-UHFFFAOYSA-N
XLogP4.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
(4-bromophenyl)methyl 5-chloro-2-hydroxybenzoate
CID 883580
(3-methylphenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786463
(3-fluorophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 2304436
(4-bromophenyl)methyl 2,5-dihydroxybenzoate;1-ethynyl-4-(2-phenylethynyl)benzene;methane;[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl 2,5-dihydroxybenzoate
CID 159192441
1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393
benzyl 2-hydroxy-5-iodobenzoate
CID 10760569
benzyl 4-bromo-2-methylbenzoate
CID 22568915
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
(3,4-dichlorophenyl)methyl 5-(benzylsulfamoyl)-2-hydroxybenzoate
CID 25036938

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate?
The IUPAC name of [4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate (CID 1307574) is [4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate is O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(Br)ccc1O.
What is the InChIKey of [4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate?
The InChIKey is BCCRVQICQZFACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO5S/c21-15-8-11-19(22)18(12-15)20(23)26-13-14-6-9-17(10-7-14)27(24,25)16-4-2-1-3-5-16/h1-12,22H,13H2.
What are the key properties of [4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate?
[4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate has a molecular weight of 447.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 1307574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).