(5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate

C19H15BrO4S2 — CID 60518908

IUPAC(5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate
SMILESO=C(OCc1csc(Br)c1)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H15BrO4S2/c20-18-10-15(12-25-18)11-24-19(21)16-6-4-5-14(9-16)13-26(22,23)17-7-2-1-3-8-17/h1-10,12H,11,13H2
InChIKeyKTSDJNMSNMYASJ-UHFFFAOYSA-N
MW451.36 g/mol
LogP4.84
Rot. Bonds6

About (5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate

(5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate (PubChem CID 60518908) has the molecular formula C19H15BrO4S2 and a molecular weight of 451.36 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate
PubChem CID60518908
Molecular FormulaC19H15BrO4S2
Molecular Weight451.36 g/mol
Exact Mass449.96
IUPAC Name(5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate
SMILESO=C(OCc1csc(Br)c1)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H15BrO4S2/c20-18-10-15(12-25-18)11-24-19(21)16-6-4-5-14(9-16)13-26(22,23)17-7-2-1-3-8-17/h1-10,12H,11,13H2
InChIKeyKTSDJNMSNMYASJ-UHFFFAOYSA-N
XLogP4.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate
CID 60562778
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate
CID 60518876
(5-bromothiophen-3-yl)methyl 2-phenylacetate
CID 55704898
(2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate
CID 1262511
(5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 55704837
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
3-(benzenesulfonylmethyl)-N-(1,2-diphenylethyl)benzamide
CID 55773574
benzyl 3-hydroxybenzoate
CID 11736317
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641
N-[2-(benzenesulfonyl)ethyl]-3-(benzenesulfonylmethyl)benzamide
CID 55844593
benzyl benzoate
CID 2345
benzyl 3-tert-butylbenzoate
CID 59132221

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate?
The IUPAC name of (5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate (CID 60518908) is (5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate.
What is the SMILES notation for (5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate?
The canonical SMILES for (5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate is O=C(OCc1csc(Br)c1)c1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate?
The InChIKey is KTSDJNMSNMYASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO4S2/c20-18-10-15(12-25-18)11-24-19(21)16-6-4-5-14(9-16)13-26(22,23)17-7-2-1-3-8-17/h1-10,12H,11,13H2.
What are the key properties of (5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate?
(5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate has a molecular weight of 451.36 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate is sourced from PubChem (CID 60518908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).