2-methylidenehexanoyloxymethanesulfonic acid

C8H14O5S — CID 174638144

IUPAC2-methylidenehexanoyloxymethanesulfonic acid
SMILESC=C(CCCC)C(=O)OCS(=O)(=O)O
InChIInChI=1S/C8H14O5S/c1-3-4-5-7(2)8(9)13-6-14(10,11)12/h2-6H2,1H3,(H,10,11,12)
InChIKeyRCVXDMAMFJMUAQ-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.12
Rot. Bonds6

About 2-methylidenehexanoyloxymethanesulfonic acid

2-methylidenehexanoyloxymethanesulfonic acid (PubChem CID 174638144) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-methylidenehexanoyloxymethanesulfonic acid.

Molecular Properties

Compound Name2-methylidenehexanoyloxymethanesulfonic acid
PubChem CID174638144
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-methylidenehexanoyloxymethanesulfonic acid
SMILESC=C(CCCC)C(=O)OCS(=O)(=O)O
InChIInChI=1S/C8H14O5S/c1-3-4-5-7(2)8(9)13-6-14(10,11)12/h2-6H2,1H3,(H,10,11,12)
InChIKeyRCVXDMAMFJMUAQ-UHFFFAOYSA-N
XLogP1.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl 2-methylidenehexanoate
CID 54444822
potassium;hydride;4-propoxycarbonylpent-4-ene-1-sulfonic acid
CID 174777701
3-(2-methylidenepentanoyloxy)propane-1-sulfonic acid
CID 157101468
ethyl 2-methylideneicosanoate
CID 22336431
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
butyl 2-methylideneoctanoate
CID 23364330
octadecyl 2-methylideneicosanoate
CID 57219526
ethene;ethyl 2-methylideneoctanoate
CID 87556875
carboxy 2-methylidenehexanoate
CID 170167153
fluoromethyl 2-methylidenetetradecanoate
CID 174698214
fluoromethyl 2-methylidenenonanoate
CID 160819966

Frequently Asked Questions

What is the IUPAC name of 2-methylidenehexanoyloxymethanesulfonic acid?
The IUPAC name of 2-methylidenehexanoyloxymethanesulfonic acid (CID 174638144) is 2-methylidenehexanoyloxymethanesulfonic acid.
What is the SMILES notation for 2-methylidenehexanoyloxymethanesulfonic acid?
The canonical SMILES for 2-methylidenehexanoyloxymethanesulfonic acid is C=C(CCCC)C(=O)OCS(=O)(=O)O.
What is the InChIKey of 2-methylidenehexanoyloxymethanesulfonic acid?
The InChIKey is RCVXDMAMFJMUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-3-4-5-7(2)8(9)13-6-14(10,11)12/h2-6H2,1H3,(H,10,11,12).
What are the key properties of 2-methylidenehexanoyloxymethanesulfonic acid?
2-methylidenehexanoyloxymethanesulfonic acid has a molecular weight of 222.26 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehexanoyloxymethanesulfonic acid is sourced from PubChem (CID 174638144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).