[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate

C12H14ClNO5S — CID 39902965

IUPAC[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OC[C@@H]2CCCO2)ccc1Cl
InChIInChI=1S/C12H14ClNO5S/c13-10-4-3-8(6-11(10)20(14,16)17)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H2,14,16,17)/t9-/m0/s1
InChIKeyBOQSCKOXOULFMH-VIFPVBQESA-N
MW319.77 g/mol
LogP1.32
Rot. Bonds4

About [(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate

[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate (PubChem CID 39902965) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
PubChem CID39902965
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OC[C@@H]2CCCO2)ccc1Cl
InChIInChI=1S/C12H14ClNO5S/c13-10-4-3-8(6-11(10)20(14,16)17)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H2,14,16,17)/t9-/m0/s1
InChIKeyBOQSCKOXOULFMH-VIFPVBQESA-N
XLogP1.32
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 42915424
oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate
CID 65379651
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
oxolan-2-ylmethyl 2-chloropyridine-4-carboxylate
CID 60704497
oxolan-2-ylmethyl 2,6-dichloropyridine-4-carboxylate
CID 63841492
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
oxolan-2-ylmethyl 5-sulfamoylthiophene-3-carboxylate
CID 60721262
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate (CID 39902965) is [(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OC[C@@H]2CCCO2)ccc1Cl.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate?
The InChIKey is BOQSCKOXOULFMH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClNO5S/c13-10-4-3-8(6-11(10)20(14,16)17)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H2,14,16,17)/t9-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate?
[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate has a molecular weight of 319.77 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 39902965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).