dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate

C14H26O6S — CID 103972736

IUPACdipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate
SMILESCCS(=O)(=O)CCCC(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C14H26O6S/c1-6-21(17,18)9-7-8-12(13(15)19-10(2)3)14(16)20-11(4)5/h10-12H,6-9H2,1-5H3
InChIKeyBWNXGQNIMFEIGY-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.72
Rot. Bonds9

About dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate

dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate (PubChem CID 103972736) has the molecular formula C14H26O6S and a molecular weight of 322.42 g/mol. Its IUPAC name is dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate
PubChem CID103972736
Molecular FormulaC14H26O6S
Molecular Weight322.42 g/mol
Exact Mass322.15
IUPAC Namedipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate
SMILESCCS(=O)(=O)CCCC(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C14H26O6S/c1-6-21(17,18)9-7-8-12(13(15)19-10(2)3)14(16)20-11(4)5/h10-12H,6-9H2,1-5H3
InChIKeyBWNXGQNIMFEIGY-UHFFFAOYSA-N
XLogP1.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate
CID 290012
Ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
CID 3113638
Ethyl 1,1,5-trioxo-1lambda6-thiepane-4-carboxylate
CID 12332015
Diethyl 2-(3-(methylthio)propyl)malonate
CID 22116415
3-[2-(2-Methoxy-2-oxoethyl)sulfonylacetyl]oxy-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 172480799
Diethyl 3,4-bisacetylthiobutane-1,1-dicarboxylate
CID 3029213
Methyl 4-((methylsulfonyl)oxy)tetrahydro-2H-thiopyran-3-carboxylate
CID 10377614
Diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate
CID 13490603
Diethyl 2-(2-(methylsulfonyl)ethyl)malonate
CID 79459767
Propan-2-yl 2-ethylsulfonyl-3-methyl-2-propan-2-ylbutanoate
CID 141355124
(1,1-Dioxothiolan-3-yl) 2-methylhexanoate
CID 156331040
Sodium 5-ethoxy-4-ethoxycarbonyl-5-oxopentane-1-sulfonate
CID 162126132

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate (CID 103972736) is dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate is CCS(=O)(=O)CCCC(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate?
The InChIKey is BWNXGQNIMFEIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6S/c1-6-21(17,18)9-7-8-12(13(15)19-10(2)3)14(16)20-11(4)5/h10-12H,6-9H2,1-5H3.
What are the key properties of dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate?
dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate has a molecular weight of 322.42 g/mol, XLogP of 1.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate is sourced from PubChem (CID 103972736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).