oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate

C14H17BrO6S — CID 88611403

IUPACoxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate
SMILESC[C@H](OS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC1CCCO1
InChIInChI=1S/C14H17BrO6S/c1-10(14(16)20-9-12-3-2-8-19-12)21-22(17,18)13-6-4-11(15)5-7-13/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12?/m0/s1
InChIKeyCPTCJESEKMUUPW-NUHJPDEHSA-N
MW393.26 g/mol
LogP2.27
Rot. Bonds6

About oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate

oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate (PubChem CID 88611403) has the molecular formula C14H17BrO6S and a molecular weight of 393.26 g/mol. Its IUPAC name is oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate
PubChem CID88611403
Molecular FormulaC14H17BrO6S
Molecular Weight393.26 g/mol
Exact Mass391.99
IUPAC Nameoxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate
SMILESC[C@H](OS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC1CCCO1
InChIInChI=1S/C14H17BrO6S/c1-10(14(16)20-9-12-3-2-8-19-12)21-22(17,18)13-6-4-11(15)5-7-13/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12?/m0/s1
InChIKeyCPTCJESEKMUUPW-NUHJPDEHSA-N
XLogP2.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
CID 88611397
oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate
CID 88611405
[(2S)-oxolan-2-yl]methyl 2-ethylsulfonyloxypropanoate
CID 88611358
[(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate
CID 88611400
[(2S)-oxolan-2-yl]methyl 2-(2,5-dichlorophenyl)sulfonyloxypropanoate
CID 88611367
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035
oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
CID 139215530
[(2R)-oxolan-2-yl]methyl 4-chlorobenzenesulfonate
CID 40895496
oxolan-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557079
oxan-2-ylmethyl 2-(4-bromophenoxy)acetate
CID 78769379

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate?
The IUPAC name of oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate (CID 88611403) is oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate.
What is the SMILES notation for oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate?
The canonical SMILES for oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate is C[C@H](OS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate?
The InChIKey is CPTCJESEKMUUPW-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H17BrO6S/c1-10(14(16)20-9-12-3-2-8-19-12)21-22(17,18)13-6-4-11(15)5-7-13/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12?/m0/s1.
What are the key properties of oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate?
oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate has a molecular weight of 393.26 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate is sourced from PubChem (CID 88611403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).