oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate

C12H14BrNO5S — CID 61237488

IUPACoxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)OCC2CCOC2)c1
InChIInChI=1S/C12H14BrNO5S/c13-11-2-1-9(20(14,16)17)5-10(11)12(15)19-7-8-3-4-18-6-8/h1-2,5,8H,3-4,6-7H2,(H2,14,16,17)
InChIKeyYBIVNSXBZPACRA-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.29
Rot. Bonds4

About oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate

oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate (PubChem CID 61237488) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
PubChem CID61237488
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Nameoxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)OCC2CCOC2)c1
InChIInChI=1S/C12H14BrNO5S/c13-11-2-1-9(20(14,16)17)5-10(11)12(15)19-7-8-3-4-18-6-8/h1-2,5,8H,3-4,6-7H2,(H2,14,16,17)
InChIKeyYBIVNSXBZPACRA-UHFFFAOYSA-N
XLogP1.29
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

oxan-4-yl 2-bromo-5-sulfamoylbenzoate
CID 65382092
2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 65373752
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
oxolan-3-ylmethyl 4-ethyl-3-sulfamoylbenzoate
CID 65380082
oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate
CID 107100831
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
cyclopropylmethyl 2-ethoxy-5-sulfamoylbenzoate
CID 65380431
oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 65375489
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate
CID 107265591

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate (CID 61237488) is oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(Br)c(C(=O)OCC2CCOC2)c1.
What is the InChIKey of oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate?
The InChIKey is YBIVNSXBZPACRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c13-11-2-1-9(20(14,16)17)5-10(11)12(15)19-7-8-3-4-18-6-8/h1-2,5,8H,3-4,6-7H2,(H2,14,16,17).
What are the key properties of oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate?
oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate has a molecular weight of 364.22 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 61237488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).