2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane

C13H17BrO3S — CID 145425719

IUPAC2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane
SMILESCc1ccc(S(=O)(=O)CC2CCCCO2)cc1Br
InChIInChI=1S/C13H17BrO3S/c1-10-5-6-12(8-13(10)14)18(15,16)9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyZEKZOADYLAZWAP-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.10
Rot. Bonds3

About 2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane

2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane (PubChem CID 145425719) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane.

Molecular Properties

Compound Name2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane
PubChem CID145425719
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane
SMILESCc1ccc(S(=O)(=O)CC2CCCCO2)cc1Br
InChIInChI=1S/C13H17BrO3S/c1-10-5-6-12(8-13(10)14)18(15,16)9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyZEKZOADYLAZWAP-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane
CID 71979163
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
4-bromo-3-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990999
(2R)-2-(naphthalen-2-ylsulfonylmethyl)oxolane
CID 94149671
2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43592044
N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-1-(oxan-2-yl)methanesulfonamide
CID 102563351
2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline
CID 81190309
2-methyl-6-(oxan-2-ylmethylsulfonyl)aniline
CID 81188241
2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43440399
2,5-dibromo-4-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990940
2-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 64716675
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane?
The IUPAC name of 2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane (CID 145425719) is 2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane.
What is the SMILES notation for 2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane?
The canonical SMILES for 2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane is Cc1ccc(S(=O)(=O)CC2CCCCO2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane?
The InChIKey is ZEKZOADYLAZWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-10-5-6-12(8-13(10)14)18(15,16)9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3.
What are the key properties of 2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane?
2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane has a molecular weight of 333.25 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane is sourced from PubChem (CID 145425719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).