tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate

C17H26O4S — CID 134886658

IUPACtert-butyl 6-(benzenesulfonyl)-4-methylhexanoate
SMILESCC(CCC(=O)OC(C)(C)C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O4S/c1-14(10-11-16(18)21-17(2,3)4)12-13-22(19,20)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
InChIKeyKTSCEMFXOVHMJY-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.61
Rot. Bonds7

About tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate

tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate (PubChem CID 134886658) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate.

Molecular Properties

Compound Nametert-butyl 6-(benzenesulfonyl)-4-methylhexanoate
PubChem CID134886658
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Nametert-butyl 6-(benzenesulfonyl)-4-methylhexanoate
SMILESCC(CCC(=O)OC(C)(C)C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26O4S/c1-14(10-11-16(18)21-17(2,3)4)12-13-22(19,20)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
InChIKeyKTSCEMFXOVHMJY-UHFFFAOYSA-N
XLogP3.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
trans-tert-butyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 10924568
cis-tert-butyl (1S,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 135062482
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
Methyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1-carboxylate
CID 163297805
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
Tert-butyl 2-(phenylsulfonyl)acetate
CID 11032496
Tert-butyl 2-(4-methylphenyl)sulfonylacetate
CID 11161555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate?
The IUPAC name of tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate (CID 134886658) is tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate.
What is the SMILES notation for tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate?
The canonical SMILES for tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate is CC(CCC(=O)OC(C)(C)C)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate?
The InChIKey is KTSCEMFXOVHMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-14(10-11-16(18)21-17(2,3)4)12-13-22(19,20)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3.
What are the key properties of tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate?
tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate has a molecular weight of 326.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate is sourced from PubChem (CID 134886658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).