butyl 2-methylprop-2-ene-1-sulfonate

C8H16O3S — CID 155661746

IUPACbutyl 2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)OCCCC
InChIInChI=1S/C8H16O3S/c1-4-5-6-11-12(9,10)7-8(2)3/h2,4-7H2,1,3H3
InChIKeyLRAULDPRVVEECK-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.71
Rot. Bonds6

About butyl 2-methylprop-2-ene-1-sulfonate

butyl 2-methylprop-2-ene-1-sulfonate (PubChem CID 155661746) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is butyl 2-methylprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-ene-1-sulfonate
PubChem CID155661746
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Namebutyl 2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)OCCCC
InChIInChI=1S/C8H16O3S/c1-4-5-6-11-12(9,10)7-8(2)3/h2,4-7H2,1,3H3
InChIKeyLRAULDPRVVEECK-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methylprop-2-ene-1-sulfinate
CID 11286560
Propyl 3-methylbut-2-ene-1-sulfinate
CID 14934780
Ethyl 4-methylpent-4-ene-1-sulfonate
CID 134894653
Propyl 2-methylprop-2-ene-1-sulfonate
CID 19063512
Methyl 2-methylprop-2-ene-1-sulfonate
CID 21539882
Ethyl 2-methylprop-2-ene-1-sulfonate
CID 21539884
2-Methylprop-1-enyl propane-1-sulfinate;propane
CID 54332842
2-Methylprop-1-enyl ethanesulfonate
CID 88813306
Bis(ethenyl) 2-methylprop-2-ene-1,1-disulfonate
CID 91003557
2-Methylidenepentyl ethanesulfonate
CID 166503563
2-Methylprop-1-ene;pentoxy ethanesulfonate
CID 174881483
2,2-Dimethylpropyl prop-2-ene-1-sulfonate
CID 175162734

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-ene-1-sulfonate?
The IUPAC name of butyl 2-methylprop-2-ene-1-sulfonate (CID 155661746) is butyl 2-methylprop-2-ene-1-sulfonate.
What is the SMILES notation for butyl 2-methylprop-2-ene-1-sulfonate?
The canonical SMILES for butyl 2-methylprop-2-ene-1-sulfonate is C=C(C)CS(=O)(=O)OCCCC.
What is the InChIKey of butyl 2-methylprop-2-ene-1-sulfonate?
The InChIKey is LRAULDPRVVEECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-4-5-6-11-12(9,10)7-8(2)3/h2,4-7H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-ene-1-sulfonate?
butyl 2-methylprop-2-ene-1-sulfonate 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 butyl 2-methylprop-2-ene-1-sulfonate is sourced from PubChem (CID 155661746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).