8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one

C20H32O4S — CID 163719465

IUPAC8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one
SMILESCC(C)(C)OC(CCCS(=O)(=O)c1ccccc1)CC(=O)C(C)(C)C
InChIInChI=1S/C20H32O4S/c1-19(2,3)18(21)15-16(24-20(4,5)6)11-10-14-25(22,23)17-12-8-7-9-13-17/h7-9,12-13,16H,10-11,14-15H2,1-6H3
InChIKeyKQGMIERJFPDKHL-UHFFFAOYSA-N
MW368.54 g/mol
LogP4.43
Rot. Bonds8

About 8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one

8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one (PubChem CID 163719465) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one
PubChem CID163719465
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Name8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one
SMILESCC(C)(C)OC(CCCS(=O)(=O)c1ccccc1)CC(=O)C(C)(C)C
InChIInChI=1S/C20H32O4S/c1-19(2,3)18(21)15-16(24-20(4,5)6)11-10-14-25(22,23)17-12-8-7-9-13-17/h7-9,12-13,16H,10-11,14-15H2,1-6H3
InChIKeyKQGMIERJFPDKHL-UHFFFAOYSA-N
XLogP4.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(benzenesulfonyl)hexan-3-ol
CID 106808103
methyl 2,5-bis(benzenesulfonyl)pentanoate
CID 57236804
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
2-(benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192
tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate
CID 19593183
4-(4,5-dinitrooxypentylsulfonyl)benzoic acid
CID 59818370
N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
CID 113230159
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride
CID 120590590
7-(benzenesulfonyl)heptanoic acid
CID 70396928
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
2-(benzenesulfonyl)-N-methylethanamine;hydrochloride
CID 155973548

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one?
The IUPAC name of 8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one (CID 163719465) is 8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one.
What is the SMILES notation for 8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one?
The canonical SMILES for 8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one is CC(C)(C)OC(CCCS(=O)(=O)c1ccccc1)CC(=O)C(C)(C)C.
What is the InChIKey of 8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one?
The InChIKey is KQGMIERJFPDKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S/c1-19(2,3)18(21)15-16(24-20(4,5)6)11-10-14-25(22,23)17-12-8-7-9-13-17/h7-9,12-13,16H,10-11,14-15H2,1-6H3.
What are the key properties of 8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one?
8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one has a molecular weight of 368.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one is sourced from PubChem (CID 163719465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).