methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate

C14H20O6S — CID 10870810

IUPACmethyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate
SMILESCOC(=O)C(CC(C)S(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C14H20O6S/c1-11(10-14(19-3,20-4)13(15)18-2)21(16,17)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3
InChIKeyDPIDVULMAGYCOQ-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.40
Rot. Bonds7

About methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate

methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate (PubChem CID 10870810) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate
PubChem CID10870810
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Namemethyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate
SMILESCOC(=O)C(CC(C)S(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C14H20O6S/c1-11(10-14(19-3,20-4)13(15)18-2)21(16,17)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3
InChIKeyDPIDVULMAGYCOQ-UHFFFAOYSA-N
XLogP1.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.40
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

Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Methyl 6-(4-fluorophenyl)sulfonylhexanoate
CID 135365966
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
Methyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13332019
Methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971
(5S)-3-(benzenesulfonyl)-5-methyloxolan-2-one
CID 11064511
6-Heptynoic acid, 2-(phenylsulfonyl)-, methyl ester
CID 11065831

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate?
The IUPAC name of methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate (CID 10870810) is methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate.
What is the SMILES notation for methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate?
The canonical SMILES for methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate is COC(=O)C(CC(C)S(=O)(=O)c1ccccc1)(OC)OC.
What is the InChIKey of methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate?
The InChIKey is DPIDVULMAGYCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-11(10-14(19-3,20-4)13(15)18-2)21(16,17)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3.
What are the key properties of methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate?
methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate has a molecular weight of 316.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate is sourced from PubChem (CID 10870810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).