[(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate

C18H26O6S — CID 101103914

IUPAC[(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CC(C(=O)CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O6S/c1-3-8-16(20)17(12-14(19)13-24-18(21)9-4-2)25(22,23)15-10-6-5-7-11-15/h5-7,10-11,14,17,19H,3-4,8-9,12-13H2,1-2H3/t14-,17?/m1/s1
InChIKeyXSKPUEMPBLGXBL-XPCCGILXSA-N
MW370.47 g/mol
LogP2.29
Rot. Bonds11

About [(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate

[(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate (PubChem CID 101103914) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is [(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate.

Molecular Properties

Compound Name[(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate
PubChem CID101103914
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name[(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CC(C(=O)CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O6S/c1-3-8-16(20)17(12-14(19)13-24-18(21)9-4-2)25(22,23)15-10-6-5-7-11-15/h5-7,10-11,14,17,19H,3-4,8-9,12-13H2,1-2H3/t14-,17?/m1/s1
InChIKeyXSKPUEMPBLGXBL-XPCCGILXSA-N
XLogP2.29
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
5-(Benzenesulfonylmethyl)-3-hydroxy-tetrahydrofuran-2-one
CID 390944
Propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
CID 10736745
Methyl 6-(benzenesulfonyl)-9-oxodecanoate
CID 11121367
4-(Benzenesulfonyl)-6-hexyloxan-2-one
CID 14056124
5-(Benzenesulfonyl)-6-propyloxan-2-one
CID 14291362
5-(Benzenesulfonyl)-6-heptyloxan-2-one
CID 14291364
(5S)-5-[4-(benzenesulfonyl)-3-hydroxybutyl]oxolan-2-one
CID 24854550
10-Hydroxy-11-phenylmercapto-undecansauremethylester
CID 129628299
2-(Benzenesulfonyl)-6-hydroxyheptan-3-one
CID 134864980
Methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate
CID 134872424
methyl (E)-3-(benzenesulfonyl)-4-hydroxyhept-5-enoate
CID 134872443

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate?
The IUPAC name of [(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate (CID 101103914) is [(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate.
What is the SMILES notation for [(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate?
The canonical SMILES for [(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate is CCCC(=O)OC[C@H](O)CC(C(=O)CCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate?
The InChIKey is XSKPUEMPBLGXBL-XPCCGILXSA-N. The full InChI is InChI=1S/C18H26O6S/c1-3-8-16(20)17(12-14(19)13-24-18(21)9-4-2)25(22,23)15-10-6-5-7-11-15/h5-7,10-11,14,17,19H,3-4,8-9,12-13H2,1-2H3/t14-,17?/m1/s1.
What are the key properties of [(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate?
[(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate has a molecular weight of 370.47 g/mol, XLogP of 2.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(benzenesulfonyl)-2-hydroxy-5-oxooctyl] butanoate is sourced from PubChem (CID 101103914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).