1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene

C17H28O2S — CID 70500415

IUPAC1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCC(C)CCCC(C)C)cc1
InChIInChI=1S/C17H28O2S/c1-14(2)6-5-7-15(3)12-13-20(18,19)17-10-8-16(4)9-11-17/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyUOODSICEPGHKRP-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.62
Rot. Bonds8

About 1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene

1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene (PubChem CID 70500415) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene
PubChem CID70500415
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCC(C)CCCC(C)C)cc1
InChIInChI=1S/C17H28O2S/c1-14(2)6-5-7-15(3)12-13-20(18,19)17-10-8-16(4)9-11-17/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyUOODSICEPGHKRP-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-dodecyl-4-(3-methyltridecylsulfonyl)benzene
CID 173458104
[(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate
CID 57116779
1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene
CID 69003799
N-(6-methylheptan-2-yl)-4-propylsulfonylaniline
CID 63540868
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol
CID 159982191
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene (CID 70500415) is 1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)CCC(C)CCCC(C)C)cc1.
What is the InChIKey of 1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene?
The InChIKey is UOODSICEPGHKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-14(2)6-5-7-15(3)12-13-20(18,19)17-10-8-16(4)9-11-17/h8-11,14-15H,5-7,12-13H2,1-4H3.
What are the key properties of 1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene?
1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene has a molecular weight of 296.48 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 70500415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).