methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate

C10H19BrO6S2 — CID 90185854

IUPACmethyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)CCS(=O)(=O)CCC(C)Br
InChIInChI=1S/C10H19BrO6S2/c1-9(11)3-5-18(13,14)7-8-19(15,16)6-4-10(12)17-2/h9H,3-8H2,1-2H3
InChIKeyFHBQAKUWUZVDRA-UHFFFAOYSA-N
MW379.29 g/mol
LogP0.55
Rot. Bonds9

About methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate

methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate (PubChem CID 90185854) has the molecular formula C10H19BrO6S2 and a molecular weight of 379.29 g/mol. Its IUPAC name is methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate
PubChem CID90185854
Molecular FormulaC10H19BrO6S2
Molecular Weight379.29 g/mol
Exact Mass377.98
IUPAC Namemethyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)CCS(=O)(=O)CCC(C)Br
InChIInChI=1S/C10H19BrO6S2/c1-9(11)3-5-18(13,14)7-8-19(15,16)6-4-10(12)17-2/h9H,3-8H2,1-2H3
InChIKeyFHBQAKUWUZVDRA-UHFFFAOYSA-N
XLogP0.55
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-[4-(ethylamino)pentylsulfonyl]propanoate
CID 64675159
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
methyl 3-(5-oxohexylsulfonyl)propanoate
CID 64636719
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
methyl 3-[2-(3-bromobutylsulfanyl)ethylsulfanyl]propanoate
CID 76684886
methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate
CID 64704687
methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
CID 124652860

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate?
The IUPAC name of methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate (CID 90185854) is methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate?
The canonical SMILES for methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate is COC(=O)CCS(=O)(=O)CCS(=O)(=O)CCC(C)Br.
What is the InChIKey of methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate?
The InChIKey is FHBQAKUWUZVDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO6S2/c1-9(11)3-5-18(13,14)7-8-19(15,16)6-4-10(12)17-2/h9H,3-8H2,1-2H3.
What are the key properties of methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate?
methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate has a molecular weight of 379.29 g/mol, XLogP of 0.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate is sourced from PubChem (CID 90185854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).