(1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene

C16H26O4S2 — CID 2830964

IUPAC(1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene
SMILESCCCCS(=O)(=O)C(CC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H26O4S2/c1-5-6-12-21(17,18)15(13-16(2,3)4)22(19,20)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3
InChIKeyMXLSZCWTXRMYEZ-UHFFFAOYSA-N
MW346.51 g/mol
LogP3.44
Rot. Bonds7

About (1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene

(1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene (PubChem CID 2830964) has the molecular formula C16H26O4S2 and a molecular weight of 346.51 g/mol. Its IUPAC name is (1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene.

Molecular Properties

Compound Name(1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene
PubChem CID2830964
Molecular FormulaC16H26O4S2
Molecular Weight346.51 g/mol
Exact Mass346.13
IUPAC Name(1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene
SMILESCCCCS(=O)(=O)C(CC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H26O4S2/c1-5-6-12-21(17,18)15(13-16(2,3)4)22(19,20)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3
InChIKeyMXLSZCWTXRMYEZ-UHFFFAOYSA-N
XLogP3.44
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene
CID 102144824
[1-(benzenesulfonyl)-3,3-dimethylbutyl]-trimethylgermane
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(1R,2R)-2-(benzenesulfonyl)-4,4-dimethyl-1-phenylpentan-1-ol
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2-butylsulfonyl-1-phenylpropan-1-one
CID 64636336
(2R)-2-[2,2-bis(benzenesulfonyl)ethyl]pentan-1-ol
CID 45142420
(2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal
CID 102104460
2-butylsulfonyl-N-ethyl-1-phenylpropan-1-amine
CID 64676326
N-(2-pentylsulfonylpropyl)aniline
CID 107757153
benzenesulfonic acid;nonane
CID 158294552
(2-butylsulfonyl-1-phenylethyl)benzene
CID 58218103
2-octylsulfonylpropylbenzene
CID 154336475
N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide
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Frequently Asked Questions

What is the IUPAC name of (1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene?
The IUPAC name of (1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene (CID 2830964) is (1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene.
What is the SMILES notation for (1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene?
The canonical SMILES for (1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene is CCCCS(=O)(=O)C(CC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene?
The InChIKey is MXLSZCWTXRMYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S2/c1-5-6-12-21(17,18)15(13-16(2,3)4)22(19,20)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3.
What are the key properties of (1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene?
(1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene has a molecular weight of 346.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene is sourced from PubChem (CID 2830964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).