4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane

C12H14BrFO3S — CID 156684428

IUPAC4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane
SMILESO=S(=O)(CC1CCOCC1)c1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFO3S/c13-10-1-2-12(11(14)7-10)18(15,16)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyMDELGLMRTLPPDW-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.79
Rot. Bonds3

About 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane

4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane (PubChem CID 156684428) has the molecular formula C12H14BrFO3S and a molecular weight of 337.21 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane
PubChem CID156684428
Molecular FormulaC12H14BrFO3S
Molecular Weight337.21 g/mol
Exact Mass335.98
IUPAC Name4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane
SMILESO=S(=O)(CC1CCOCC1)c1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFO3S/c13-10-1-2-12(11(14)7-10)18(15,16)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyMDELGLMRTLPPDW-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-Bromo-3-fluorophenyl)sulfonylmethyl]cyclohexan-1-ol
CID 58344274
2-Bromo-1-fluoro-4-(2-methoxy-ethanesulfonyl)-benzene
CID 58521918
4-[(2-Fluorobenzenesulfonyl)methyl]oxane
CID 64417454
2-(4-Bromo-2-fluorophenyl)sulfonylethanol
CID 68021712
2-(4-Bromo-3-fluorophenyl)sulfonylethanol
CID 68022156
8-(4-Bromo-2-fluorophenyl)sulfonyl-1-oxaspiro[4.5]decane
CID 90748146
3-((5-bromo-2-fluorophenyl)thio)tetrahydro-2H-pyran
CID 121364112
4-[(4-Bromo-2-fluorophenyl)sulfanylmethyl]-4-methyloxane
CID 156339614
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
3-(4-Bromo-2-fluorophenyl)sulfonylpropan-1-ol
CID 161878444

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane (CID 156684428) is 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane is O=S(=O)(CC1CCOCC1)c1ccc(Br)cc1F.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane?
The InChIKey is MDELGLMRTLPPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3S/c13-10-1-2-12(11(14)7-10)18(15,16)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane?
4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane has a molecular weight of 337.21 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane is sourced from PubChem (CID 156684428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).