4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile

C14H16BrNO4S — CID 156684406

IUPAC4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile
SMILESN#CC1(COCS(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C14H16BrNO4S/c15-12-1-3-13(4-2-12)21(17,18)11-20-10-14(9-16)5-7-19-8-6-14/h1-4H,5-8,10-11H2
InChIKeyOGZBQURJVBDFPH-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.52
Rot. Bonds5

About 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile

4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile (PubChem CID 156684406) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile
PubChem CID156684406
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile
SMILESN#CC1(COCS(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C14H16BrNO4S/c15-12-1-3-13(4-2-12)21(17,18)11-20-10-14(9-16)5-7-19-8-6-14/h1-4H,5-8,10-11H2
InChIKeyOGZBQURJVBDFPH-UHFFFAOYSA-N
XLogP2.52
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-Bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile
CID 156684421
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile
CID 156684467
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]-4-methyloxane
CID 156684484
4-(4-Bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane
CID 20735534
4-((4-bromophenylsulfonyl)methyl)tetrahydro-2H-pyran
CID 59495197
4-[(4-Bromophenyl)sulfanylmethoxymethyl]oxane-4-carbonitrile
CID 156339943
4-[(4-Bromophenyl)sulfonylmethyl]oxane-4-carbonitrile
CID 156684407
4-[(4-Bromophenyl)sulfonylmethoxymethyl]-4-methyloxane
CID 156684408
4-[(4-Bromophenyl)sulfanylmethoxymethyl]-4-methyloxane
CID 156684425
4-[(4-Bromophenyl)sulfonylmethoxymethyl]oxane
CID 156684430
4-[(4-Bromophenyl)sulfanylmethyl]oxane-4-carbonitrile
CID 156684543
4-[(4-Bromophenyl)sulfonylmethyl]-4-methyloxane
CID 156684549

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile (CID 156684406) is 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile is N#CC1(COCS(=O)(=O)c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile?
The InChIKey is OGZBQURJVBDFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c15-12-1-3-13(4-2-12)21(17,18)11-20-10-14(9-16)5-7-19-8-6-14/h1-4H,5-8,10-11H2.
What are the key properties of 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile?
4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile has a molecular weight of 374.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonylmethoxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 156684406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).