2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane

C14H20O3S — CID 71979163

IUPAC2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane
SMILESCc1ccc(S(=O)(=O)CC2CCCCO2)cc1C
InChIInChI=1S/C14H20O3S/c1-11-6-7-14(9-12(11)2)18(15,16)10-13-5-3-4-8-17-13/h6-7,9,13H,3-5,8,10H2,1-2H3
InChIKeyRQTIVQPQSHQLBL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.65
Rot. Bonds3

About 2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane

2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane (PubChem CID 71979163) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane
PubChem CID71979163
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane
SMILESCc1ccc(S(=O)(=O)CC2CCCCO2)cc1C
InChIInChI=1S/C14H20O3S/c1-11-6-7-14(9-12(11)2)18(15,16)10-13-5-3-4-8-17-13/h6-7,9,13H,3-5,8,10H2,1-2H3
InChIKeyRQTIVQPQSHQLBL-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane
CID 145425719
N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-1-(oxan-2-yl)methanesulfonamide
CID 102563351
(2R)-2-(naphthalen-2-ylsulfonylmethyl)oxolane
CID 94149671
2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43592044
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
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
4-bromo-3-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990999
4-[(3,4-dimethylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 43005963
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-[(3,4-dimethylphenyl)sulfonylmethyl]oxane?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane (CID 71979163) is 2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane is Cc1ccc(S(=O)(=O)CC2CCCCO2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane?
The InChIKey is RQTIVQPQSHQLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-6-7-14(9-12(11)2)18(15,16)10-13-5-3-4-8-17-13/h6-7,9,13H,3-5,8,10H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane?
2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane has a molecular weight of 268.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane is sourced from PubChem (CID 71979163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).