2-[3-(3-bromophenyl)sulfonylpropoxy]oxane

C14H19BrO4S — CID 68669301

IUPAC2-[3-(3-bromophenyl)sulfonylpropoxy]oxane
SMILESO=S(=O)(CCCOC1CCCCO1)c1cccc(Br)c1
InChIInChI=1S/C14H19BrO4S/c15-12-5-3-6-13(11-12)20(16,17)10-4-9-19-14-7-1-2-8-18-14/h3,5-6,11,14H,1-2,4,7-10H2
InChIKeyYKHQQTPKAWFAKB-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.16
Rot. Bonds6

About 2-[3-(3-bromophenyl)sulfonylpropoxy]oxane

2-[3-(3-bromophenyl)sulfonylpropoxy]oxane (PubChem CID 68669301) has the molecular formula C14H19BrO4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)sulfonylpropoxy]oxane.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)sulfonylpropoxy]oxane
PubChem CID68669301
Molecular FormulaC14H19BrO4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name2-[3-(3-bromophenyl)sulfonylpropoxy]oxane
SMILESO=S(=O)(CCCOC1CCCCO1)c1cccc(Br)c1
InChIInChI=1S/C14H19BrO4S/c15-12-5-3-6-13(11-12)20(16,17)10-4-9-19-14-7-1-2-8-18-14/h3,5-6,11,14H,1-2,4,7-10H2
InChIKeyYKHQQTPKAWFAKB-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
CID 66473772
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519
3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
1-bromo-3-(cyclohexylmethylsulfonyl)benzene
CID 67130389
2-(3-trityloxypropoxy)oxane
CID 101461782
4-[2-(3-bromophenyl)sulfonylethyl]piperidine
CID 57195394
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
CID 71106654
CID 71106654
6-bromo-N-[3-(oxan-2-yloxy)propyl]pyridin-2-amine
CID 18771920
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
CID 171476346

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)sulfonylpropoxy]oxane?
The IUPAC name of 2-[3-(3-bromophenyl)sulfonylpropoxy]oxane (CID 68669301) is 2-[3-(3-bromophenyl)sulfonylpropoxy]oxane.
What is the SMILES notation for 2-[3-(3-bromophenyl)sulfonylpropoxy]oxane?
The canonical SMILES for 2-[3-(3-bromophenyl)sulfonylpropoxy]oxane is O=S(=O)(CCCOC1CCCCO1)c1cccc(Br)c1.
What is the InChIKey of 2-[3-(3-bromophenyl)sulfonylpropoxy]oxane?
The InChIKey is YKHQQTPKAWFAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4S/c15-12-5-3-6-13(11-12)20(16,17)10-4-9-19-14-7-1-2-8-18-14/h3,5-6,11,14H,1-2,4,7-10H2.
What are the key properties of 2-[3-(3-bromophenyl)sulfonylpropoxy]oxane?
2-[3-(3-bromophenyl)sulfonylpropoxy]oxane has a molecular weight of 363.27 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)sulfonylpropoxy]oxane is sourced from PubChem (CID 68669301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).