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

C13H17BrO3S — CID 156684549

IUPAC4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane
SMILESCC1(CS(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H17BrO3S/c1-13(6-8-17-9-7-13)10-18(15,16)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3
InChIKeyYHKCJAXOTLHELX-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.04
Rot. Bonds3

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

4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane (PubChem CID 156684549) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane
PubChem CID156684549
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane
SMILESCC1(CS(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H17BrO3S/c1-13(6-8-17-9-7-13)10-18(15,16)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3
InChIKeyYHKCJAXOTLHELX-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]oxane-4-carbonitrile
CID 156684467
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-(Bromomethyl)-4-[(4-fluorophenyl)sulfonylmethyl]oxane
CID 65004312
4-(Bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 65004413
4-(Bromomethyl)-4-[(3,4-difluorophenyl)sulfonylmethyl]oxane
CID 65004516
4-(Bromomethyl)-4-[(2,4-difluorophenyl)sulfonylmethyl]oxane
CID 65004566
4-(Bromomethyl)-4-[(2,5-difluorophenyl)sulfonylmethyl]oxane
CID 65004717
4-(Bromomethyl)-4-[(3-fluorophenyl)sulfonylmethyl]oxane
CID 80064595

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane?
The IUPAC name of 4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane (CID 156684549) is 4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane?
The canonical SMILES for 4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane is CC1(CS(=O)(=O)c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane?
The InChIKey is YHKCJAXOTLHELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-13(6-8-17-9-7-13)10-18(15,16)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3.
What are the key properties of 4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane?
4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane has a molecular weight of 333.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonylmethyl]-4-methyloxane is sourced from PubChem (CID 156684549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).