sulfo 2-methyloct-2-enoate

C9H16O5S — CID 173393181

IUPACsulfo 2-methyloct-2-enoate
SMILESCCCCCC=C(C)C(=O)OS(=O)(=O)O
InChIInChI=1S/C9H16O5S/c1-3-4-5-6-7-8(2)9(10)14-15(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyCVZQDMZUYIJCBH-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.86
Rot. Bonds6

About sulfo 2-methyloct-2-enoate

sulfo 2-methyloct-2-enoate (PubChem CID 173393181) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is sulfo 2-methyloct-2-enoate.

Molecular Properties

Compound Namesulfo 2-methyloct-2-enoate
PubChem CID173393181
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namesulfo 2-methyloct-2-enoate
SMILESCCCCCC=C(C)C(=O)OS(=O)(=O)O
InChIInChI=1S/C9H16O5S/c1-3-4-5-6-7-8(2)9(10)14-15(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyCVZQDMZUYIJCBH-UHFFFAOYSA-N
XLogP1.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sulfo (E)-2-methylhex-2-enoate
CID 87119390
sulfo 2-methylpent-2-enoate
CID 173010744
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
methyl 2-methyloct-2-enoate
CID 71403822
propyl 2-methyltridec-2-enoate
CID 174821186
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936
amino 2-methylpentadec-2-enoate;hydrochloride
CID 174293023
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
hydroxycarbamoyl 2-methyldodec-2-enoate
CID 173146051

Frequently Asked Questions

What is the IUPAC name of sulfo 2-methyloct-2-enoate?
The IUPAC name of sulfo 2-methyloct-2-enoate (CID 173393181) is sulfo 2-methyloct-2-enoate.
What is the SMILES notation for sulfo 2-methyloct-2-enoate?
The canonical SMILES for sulfo 2-methyloct-2-enoate is CCCCCC=C(C)C(=O)OS(=O)(=O)O.
What is the InChIKey of sulfo 2-methyloct-2-enoate?
The InChIKey is CVZQDMZUYIJCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-3-4-5-6-7-8(2)9(10)14-15(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of sulfo 2-methyloct-2-enoate?
sulfo 2-methyloct-2-enoate has a molecular weight of 236.29 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 2-methyloct-2-enoate is sourced from PubChem (CID 173393181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).