methyl 3-chlorosulfonyl-2-methylbutanoate

C6H11ClO4S — CID 131570601

IUPACmethyl 3-chlorosulfonyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)(=O)Cl
InChIInChI=1S/C6H11ClO4S/c1-4(6(8)11-3)5(2)12(7,9)10/h4-5H,1-3H3
InChIKeyFVMAVFNTQZIDFC-UHFFFAOYSA-N
MW214.67 g/mol
LogP0.75
Rot. Bonds3

About methyl 3-chlorosulfonyl-2-methylbutanoate

methyl 3-chlorosulfonyl-2-methylbutanoate (PubChem CID 131570601) has the molecular formula C6H11ClO4S and a molecular weight of 214.67 g/mol. Its IUPAC name is methyl 3-chlorosulfonyl-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonyl-2-methylbutanoate
PubChem CID131570601
Molecular FormulaC6H11ClO4S
Molecular Weight214.67 g/mol
Exact Mass214.01
IUPAC Namemethyl 3-chlorosulfonyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)(=O)Cl
InChIInChI=1S/C6H11ClO4S/c1-4(6(8)11-3)5(2)12(7,9)10/h4-5H,1-3H3
InChIKeyFVMAVFNTQZIDFC-UHFFFAOYSA-N
XLogP0.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-(chlorosulfonyl)butanoate
CID 10608119
Methyl 4-(fluorosulfonyl)butanoate
CID 122236107
Methyl 3-(chlorosulfonyl)-2,2-dimethylpropanoate
CID 16641360
Methyl 3-(chlorosulfonyl)-2-methylpropanoate
CID 16642486
Ethyl 4-(chlorosulfonyl)butanoate
CID 43142305
methyl (1R,3R)-3-(chlorosulfonyl)cyclobutane-1-carboxylate
CID 61726044
Methyl 5-(chlorosulfonyl)pentanoate
CID 71432826
Methyl 4-(chlorosulfonyl)pentanoate
CID 124124428
Methyl 3-(chlorosulfonyl)butanoate
CID 43536539
rac-methyl (1R,2R)-2-(chlorosulfonyl)cyclobutane-1-carboxylate
CID 97960493
Methyl 1-[(chlorosulfonyl)methyl]cyclopropane-1-carboxylate
CID 119056804
rac-methyl (1R,2S)-2-[(chlorosulfonyl)methyl]cyclopropane-1-carboxylate
CID 132342183

Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonyl-2-methylbutanoate?
The IUPAC name of methyl 3-chlorosulfonyl-2-methylbutanoate (CID 131570601) is methyl 3-chlorosulfonyl-2-methylbutanoate.
What is the SMILES notation for methyl 3-chlorosulfonyl-2-methylbutanoate?
The canonical SMILES for methyl 3-chlorosulfonyl-2-methylbutanoate is COC(=O)C(C)C(C)S(=O)(=O)Cl.
What is the InChIKey of methyl 3-chlorosulfonyl-2-methylbutanoate?
The InChIKey is FVMAVFNTQZIDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO4S/c1-4(6(8)11-3)5(2)12(7,9)10/h4-5H,1-3H3.
What are the key properties of methyl 3-chlorosulfonyl-2-methylbutanoate?
methyl 3-chlorosulfonyl-2-methylbutanoate has a molecular weight of 214.67 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorosulfonyl-2-methylbutanoate is sourced from PubChem (CID 131570601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).