methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate

C14H26O6S — CID 107778650

IUPACmethyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate
SMILESCCOC(CCS(=O)(=O)CC1(CC(=O)OC)CC1)OCC
InChIInChI=1S/C14H26O6S/c1-4-19-13(20-5-2)6-9-21(16,17)11-14(7-8-14)10-12(15)18-3/h13H,4-11H2,1-3H3
InChIKeyZFERJKGJPYQWSU-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.53
Rot. Bonds11

About methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate

methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate (PubChem CID 107778650) has the molecular formula C14H26O6S and a molecular weight of 322.42 g/mol. Its IUPAC name is methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate
PubChem CID107778650
Molecular FormulaC14H26O6S
Molecular Weight322.42 g/mol
Exact Mass322.15
IUPAC Namemethyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate
SMILESCCOC(CCS(=O)(=O)CC1(CC(=O)OC)CC1)OCC
InChIInChI=1S/C14H26O6S/c1-4-19-13(20-5-2)6-9-21(16,17)11-14(7-8-14)10-12(15)18-3/h13H,4-11H2,1-3H3
InChIKeyZFERJKGJPYQWSU-UHFFFAOYSA-N
XLogP1.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.53
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 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetate
CID 107776633
Methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate
CID 107776781
2-[1-(3-Ethoxypropylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442131
2-[1-(3-Methoxypropylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442923
2-[1-(2-Butoxyethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443116
2-[1-(2-Methoxyethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443321
2-[1-(2-Ethoxyethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443911
2-[1-[2-(3-Methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
CID 65444116
2-[1-(1-Methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid
CID 65444117
2-[1-(2,2-Diethoxyethylsulfanylmethyl)cyclopropyl]acetic acid
CID 81093220
2-[1-(3,3-Diethoxypropylsulfanylmethyl)cyclopropyl]acetic acid
CID 81093221
2-[1-[2-(3-Methoxypropoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
CID 103179865

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate (CID 107778650) is methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate is CCOC(CCS(=O)(=O)CC1(CC(=O)OC)CC1)OCC.
What is the InChIKey of methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate?
The InChIKey is ZFERJKGJPYQWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6S/c1-4-19-13(20-5-2)6-9-21(16,17)11-14(7-8-14)10-12(15)18-3/h13H,4-11H2,1-3H3.
What are the key properties of methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate?
methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate has a molecular weight of 322.42 g/mol, XLogP of 1.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107778650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).