1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane

C19H28O2S — CID 158891776

IUPAC1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane
SMILESCC.CC.Cc1ccc(CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H16O2S.2C2H6/c1-13-7-9-14(10-8-13)11-12-18(16,17)15-5-3-2-4-6-15;2*1-2/h2-10H,11-12H2,1H3;2*1-2H3
InChIKeyJEIDLPGORISMQT-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.06
Rot. Bonds4

About 1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane

1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane (PubChem CID 158891776) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane
PubChem CID158891776
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane
SMILESCC.CC.Cc1ccc(CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H16O2S.2C2H6/c1-13-7-9-14(10-8-13)11-12-18(16,17)15-5-3-2-4-6-15;2*1-2/h2-10H,11-12H2,1H3;2*1-2H3
InChIKeyJEIDLPGORISMQT-UHFFFAOYSA-N
XLogP5.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-methylphenyl)sulfonylethyl]phenol
CID 141218535
ethane;1-methyl-4-(2-methylsulfonylethyl)benzene
CID 143460144
1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene
CID 70410777
N-[(4-methylphenyl)methyl]-3-phenylpropane-1-sulfonamide
CID 113098105
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane
CID 155721797
3-(4-methylphenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 9164941
N-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 56647729
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane (CID 158891776) is 1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane is CC.CC.Cc1ccc(CCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane?
The InChIKey is JEIDLPGORISMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S.2C2H6/c1-13-7-9-14(10-8-13)11-12-18(16,17)15-5-3-2-4-6-15;2*1-2/h2-10H,11-12H2,1H3;2*1-2H3.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane?
1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane has a molecular weight of 320.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane is sourced from PubChem (CID 158891776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).