1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate

C14H18BrNO6S — CID 175355110

IUPAC1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate
SMILESCC(COS(=O)(=O)c1ccc(Br)cc1)OC(=O)N1CCOCC1
InChIInChI=1S/C14H18BrNO6S/c1-11(22-14(17)16-6-8-20-9-7-16)10-21-23(18,19)13-4-2-12(15)3-5-13/h2-5,11H,6-10H2,1H3
InChIKeyZIDYHXHFOMUYTC-UHFFFAOYSA-N
MW408.27 g/mol
LogP2.01
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate

1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate (PubChem CID 175355110) has the molecular formula C14H18BrNO6S and a molecular weight of 408.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate
PubChem CID175355110
Molecular FormulaC14H18BrNO6S
Molecular Weight408.27 g/mol
Exact Mass407.00
IUPAC Name1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate
SMILESCC(COS(=O)(=O)c1ccc(Br)cc1)OC(=O)N1CCOCC1
InChIInChI=1S/C14H18BrNO6S/c1-11(22-14(17)16-6-8-20-9-7-16)10-21-23(18,19)13-4-2-12(15)3-5-13/h2-5,11H,6-10H2,1H3
InChIKeyZIDYHXHFOMUYTC-UHFFFAOYSA-N
XLogP2.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 52.01
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

2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate
CID 156867276
[(2S)-1-aminopropan-2-yl] morpholine-4-carboxylate
CID 175231582
[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
CID 14153954
3-(4-bromophenyl)sulfonyl-1-morpholin-4-ylpropan-1-one
CID 15997972
1-(methylamino)propan-2-yl morpholine-4-carboxylate
CID 79338020
4-ethoxy-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]benzenesulfonamide
CID 110347837
2-[(4-bromophenyl)sulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetic acid
CID 56694556
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)benzenesulfonamide
CID 47206424
[(2S)-1-ethoxy-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 90246484
[1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate
CID 140650221
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5307553
2-(4-bromophenyl)-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 110712388

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate?
The IUPAC name of 1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate (CID 175355110) is 1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate?
The canonical SMILES for 1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate is CC(COS(=O)(=O)c1ccc(Br)cc1)OC(=O)N1CCOCC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate?
The InChIKey is ZIDYHXHFOMUYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO6S/c1-11(22-14(17)16-6-8-20-9-7-16)10-21-23(18,19)13-4-2-12(15)3-5-13/h2-5,11H,6-10H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate?
1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate has a molecular weight of 408.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate is sourced from PubChem (CID 175355110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).