4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane

C14H19BrO4S — CID 156684408

IUPAC4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane
SMILESCC1(COCS(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C14H19BrO4S/c1-14(6-8-18-9-7-14)10-19-11-20(16,17)13-4-2-12(15)3-5-13/h2-5H,6-11H2,1H3
InChIKeyVRDUDRXZAJMJTN-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.01
Rot. Bonds5

About 4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane

4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane (PubChem CID 156684408) has the molecular formula C14H19BrO4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane
PubChem CID156684408
Molecular FormulaC14H19BrO4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane
SMILESCC1(COCS(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C14H19BrO4S/c1-14(6-8-18-9-7-14)10-19-11-20(16,17)13-4-2-12(15)3-5-13/h2-5H,6-11H2,1H3
InChIKeyVRDUDRXZAJMJTN-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Bromo-2-fluorophenyl)sulfanylmethyl]-4-methyloxane
CID 156339614
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]oxane
CID 156684428
4-[(4-Bromo-3-fluorophenyl)sulfonylmethyl]oxane
CID 156684436
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]-4-methyloxane
CID 156684484
(4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane
CID 170218449
4-(4-Bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane
CID 20735534
[4-(4-Bromophenyl)sulfonyloxan-4-yl]methanediol
CID 20735535
4-(((4-bromophenyl)sulfonyl)methyl)tetrahydro-2H-pyran-4-ol
CID 21700147
Methyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
CID 22985976
2-((4-Bromophenylsulfonyl)methyl)tetrahydro-2h-pyran
CID 57664686
tert-butyl 4-[(4-bromophenyl)sulfonyl]perhydro-2H-pyran-4-carboxylate
CID 58623199
2,2-Dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
CID 58623208

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane?
The IUPAC name of 4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane (CID 156684408) is 4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane?
The canonical SMILES for 4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane is CC1(COCS(=O)(=O)c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane?
The InChIKey is VRDUDRXZAJMJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4S/c1-14(6-8-18-9-7-14)10-19-11-20(16,17)13-4-2-12(15)3-5-13/h2-5H,6-11H2,1H3.
What are the key properties of 4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane?
4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane has a molecular weight of 363.27 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonylmethoxymethyl]-4-methyloxane is sourced from PubChem (CID 156684408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).