[4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate

C22H28O4S — CID 132604705

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate
SMILESCCCC(C(C)(CCc1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O4S/c1-4-11-21(27(24,25)20-14-9-6-10-15-20)22(3,26-18(2)23)17-16-19-12-7-5-8-13-19/h5-10,12-15,21H,4,11,16-17H2,1-3H3
InChIKeyYVLJFBVSPUVAGO-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.58
Rot. Bonds9

About [4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate

[4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate (PubChem CID 132604705) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate
PubChem CID132604705
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate
SMILESCCCC(C(C)(CCc1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O4S/c1-4-11-21(27(24,25)20-14-9-6-10-15-20)22(3,26-18(2)23)17-16-19-12-7-5-8-13-19/h5-10,12-15,21H,4,11,16-17H2,1-3H3
InChIKeyYVLJFBVSPUVAGO-UHFFFAOYSA-N
XLogP4.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
[1-(benzenesulfonyl)-1,4-diphenylbutan-2-yl] acetate
CID 132604707
4-(benzenesulfonyl)-5,5-difluoroundecan-6-one
CID 10807548
3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid
CID 18790103
(3-hydroxy-3-methyl-5-phenylpentyl) acetate
CID 14382134
[(2S)-1-acetamido-2-methyl-4-phenylbutan-2-yl] acetate
CID 102595123
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate
CID 101458500
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
(2-methyl-4-phenylbutan-2-yl) 6-acetyloxy-2-ethylhexanoate
CID 70267037
2-amino-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 115734086

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate (CID 132604705) is [4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate is CCCC(C(C)(CCc1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate?
The InChIKey is YVLJFBVSPUVAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-4-11-21(27(24,25)20-14-9-6-10-15-20)22(3,26-18(2)23)17-16-19-12-7-5-8-13-19/h5-10,12-15,21H,4,11,16-17H2,1-3H3.
What are the key properties of [4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate?
[4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate has a molecular weight of 388.53 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate is sourced from PubChem (CID 132604705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).