methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate

C15H22O6S — CID 11727248

IUPACmethyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate
SMILESCOCO[C@H](C)[C@H](C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O6S/c1-11(12(2)21-10-19-3)14(15(16)20-4)22(17,18)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3/t11-,12+,14?/m0/s1
InChIKeyXKTGPTVHCXUMQT-KTYPHDMWSA-N
MW330.40 g/mol
LogP1.65
Rot. Bonds8

About methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate

methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate (PubChem CID 11727248) has the molecular formula C15H22O6S and a molecular weight of 330.40 g/mol. Its IUPAC name is methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate
PubChem CID11727248
Molecular FormulaC15H22O6S
Molecular Weight330.40 g/mol
Exact Mass330.11
IUPAC Namemethyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate
SMILESCOCO[C@H](C)[C@H](C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O6S/c1-11(12(2)21-10-19-3)14(15(16)20-4)22(17,18)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3/t11-,12+,14?/m0/s1
InChIKeyXKTGPTVHCXUMQT-KTYPHDMWSA-N
XLogP1.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
Ethyl 1-(benzenesulfonyl)-2-ethenylcyclopropane-1-carboxylate
CID 10039308
[(2R,3S)-3-(methoxymethoxy)-2,4-dimethylpentyl]sulfonylbenzene
CID 10425254
Methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate
CID 10870810
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
(5S)-3-(benzenesulfonyl)-5-methyloxolan-2-one
CID 11064511
methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate
CID 11219383
[(3R)-5-(benzenesulfonyl)-6-oxooxan-3-yl] ethyl carbonate
CID 11313432
(3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one
CID 11413773
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
Methyl 4-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897758

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate?
The IUPAC name of methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate (CID 11727248) is methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate.
What is the SMILES notation for methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate?
The canonical SMILES for methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate is COCO[C@H](C)[C@H](C)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate?
The InChIKey is XKTGPTVHCXUMQT-KTYPHDMWSA-N. The full InChI is InChI=1S/C15H22O6S/c1-11(12(2)21-10-19-3)14(15(16)20-4)22(17,18)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3/t11-,12+,14?/m0/s1.
What are the key properties of methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate?
methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate has a molecular weight of 330.40 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate is sourced from PubChem (CID 11727248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).