methyl 3-(5-oxohexylsulfonyl)propanoate

C10H18O5S — CID 64636719

IUPACmethyl 3-(5-oxohexylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)CCCCC(C)=O
InChIInChI=1S/C10H18O5S/c1-9(11)5-3-4-7-16(13,14)8-6-10(12)15-2/h3-8H2,1-2H3
InChIKeyYATVVPQKWKEZND-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.72
Rot. Bonds8

About methyl 3-(5-oxohexylsulfonyl)propanoate

methyl 3-(5-oxohexylsulfonyl)propanoate (PubChem CID 64636719) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 3-(5-oxohexylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-oxohexylsulfonyl)propanoate
PubChem CID64636719
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Namemethyl 3-(5-oxohexylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)CCCCC(C)=O
InChIInChI=1S/C10H18O5S/c1-9(11)5-3-4-7-16(13,14)8-6-10(12)15-2/h3-8H2,1-2H3
InChIKeyYATVVPQKWKEZND-UHFFFAOYSA-N
XLogP0.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 7-oxooctanoate
CID 539108
6-(3-chloropropylsulfonyl)hexan-2-one
CID 160941738
methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid
CID 157231678
heptan-2-one;methyl hexanoate
CID 154942909
methyl octanoate;octan-2-one
CID 88642743
methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
5-methoxy-5-oxopentane-1-sulfonate
CID 161357442
methyl 3-[4-(ethylamino)pentylsulfonyl]propanoate
CID 64675159
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
methane;methyl 4-oxopentanoate
CID 157451764

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-oxohexylsulfonyl)propanoate?
The IUPAC name of methyl 3-(5-oxohexylsulfonyl)propanoate (CID 64636719) is methyl 3-(5-oxohexylsulfonyl)propanoate.
What is the SMILES notation for methyl 3-(5-oxohexylsulfonyl)propanoate?
The canonical SMILES for methyl 3-(5-oxohexylsulfonyl)propanoate is COC(=O)CCS(=O)(=O)CCCCC(C)=O.
What is the InChIKey of methyl 3-(5-oxohexylsulfonyl)propanoate?
The InChIKey is YATVVPQKWKEZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-9(11)5-3-4-7-16(13,14)8-6-10(12)15-2/h3-8H2,1-2H3.
What are the key properties of methyl 3-(5-oxohexylsulfonyl)propanoate?
methyl 3-(5-oxohexylsulfonyl)propanoate has a molecular weight of 250.32 g/mol, XLogP of 0.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-oxohexylsulfonyl)propanoate is sourced from PubChem (CID 64636719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).