2-methylidenepentyl ethanesulfonate

C8H16O3S — CID 166503563

IUPAC2-methylidenepentyl ethanesulfonate
SMILESC=C(CCC)COS(=O)(=O)CC
InChIInChI=1S/C8H16O3S/c1-4-6-8(3)7-11-12(9,10)5-2/h3-7H2,1-2H3
InChIKeyKUYSZXVGHBYFGS-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.71
Rot. Bonds6

About 2-methylidenepentyl ethanesulfonate

2-methylidenepentyl ethanesulfonate (PubChem CID 166503563) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-methylidenepentyl ethanesulfonate.

Molecular Properties

Compound Name2-methylidenepentyl ethanesulfonate
PubChem CID166503563
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-methylidenepentyl ethanesulfonate
SMILESC=C(CCC)COS(=O)(=O)CC
InChIInChI=1S/C8H16O3S/c1-4-6-8(3)7-11-12(9,10)5-2/h3-7H2,1-2H3
InChIKeyKUYSZXVGHBYFGS-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2-methylenepentyl methanesulfonate
CID 129843631
Ethyl 4-methylpent-4-ene-1-sulfonate
CID 134894653
4-Methyl-4-pentenyl methanesulfonate
CID 14027479
4-methyl-6,7-dihydro-5H-oxathiepine 2,2-dioxide
CID 57858275
Butyl 2-methylprop-2-ene-1-sulfonate
CID 155661746
Prop-2-enyl hex-5-ene-3-sulfonate
CID 174840661
Pentyl 3-methylpent-2-ene-1-sulfonate
CID 174865066
2-Methylprop-1-ene;pentoxy ethanesulfonate
CID 174881483
Pentyl 2-methylocta-3,4-diene-1-sulfonate
CID 174939399
Sodium;hydride;pentyl 2-methylocta-3,4-diene-1-sulfonate
CID 174952438
4-Methylideneoxathiepane 2,2-dioxide
CID 10607078
4,6-Dimethylhepta-4,5-dienyl methanesulfonate
CID 11435920

Frequently Asked Questions

What is the IUPAC name of 2-methylidenepentyl ethanesulfonate?
The IUPAC name of 2-methylidenepentyl ethanesulfonate (CID 166503563) is 2-methylidenepentyl ethanesulfonate.
What is the SMILES notation for 2-methylidenepentyl ethanesulfonate?
The canonical SMILES for 2-methylidenepentyl ethanesulfonate is C=C(CCC)COS(=O)(=O)CC.
What is the InChIKey of 2-methylidenepentyl ethanesulfonate?
The InChIKey is KUYSZXVGHBYFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-4-6-8(3)7-11-12(9,10)5-2/h3-7H2,1-2H3.
What are the key properties of 2-methylidenepentyl ethanesulfonate?
2-methylidenepentyl ethanesulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepentyl ethanesulfonate is sourced from PubChem (CID 166503563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).