2-methylpropyl 2-prop-2-enoxyethanesulfonate

C9H18O4S — CID 140861865

IUPAC2-methylpropyl 2-prop-2-enoxyethanesulfonate
SMILESC=CCOCCS(=O)(=O)OCC(C)C
InChIInChI=1S/C9H18O4S/c1-4-5-12-6-7-14(10,11)13-8-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyIOTHDAQRDAFSAO-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.19
Rot. Bonds8

About 2-methylpropyl 2-prop-2-enoxyethanesulfonate

2-methylpropyl 2-prop-2-enoxyethanesulfonate (PubChem CID 140861865) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-methylpropyl 2-prop-2-enoxyethanesulfonate.

Molecular Properties

Compound Name2-methylpropyl 2-prop-2-enoxyethanesulfonate
PubChem CID140861865
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-methylpropyl 2-prop-2-enoxyethanesulfonate
SMILESC=CCOCCS(=O)(=O)OCC(C)C
InChIInChI=1S/C9H18O4S/c1-4-5-12-6-7-14(10,11)13-8-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyIOTHDAQRDAFSAO-UHFFFAOYSA-N
XLogP1.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-methylpropyl octane-1-sulfonate
CID 174665705
2-methylpropyl methylsulfonylmethanesulfonate
CID 177304601
potassium;hydride;2-methylpropyl 2-methylpropane-1-sulfonate
CID 175022763
4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid
CID 59969160
bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate
CID 174573548
disodium;3-[2-(2-prop-2-enoxyethoxy)ethoxy]prop-1-ene;sulfate
CID 173410015
3-prop-2-enoxypropane-1-sulfonate
CID 3556888
ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane
CID 174750448
2-methylpropyl hydrogen sulfate;prop-2-enamide
CID 175239758
lithium 2-methylpropyl sulfate
CID 158872210
2-methylpropyl sulfamate
CID 10219546
2-methylpropyl 2-(1-adamantyl)ethanesulfonate
CID 157315712

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-prop-2-enoxyethanesulfonate?
The IUPAC name of 2-methylpropyl 2-prop-2-enoxyethanesulfonate (CID 140861865) is 2-methylpropyl 2-prop-2-enoxyethanesulfonate.
What is the SMILES notation for 2-methylpropyl 2-prop-2-enoxyethanesulfonate?
The canonical SMILES for 2-methylpropyl 2-prop-2-enoxyethanesulfonate is C=CCOCCS(=O)(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-prop-2-enoxyethanesulfonate?
The InChIKey is IOTHDAQRDAFSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4-5-12-6-7-14(10,11)13-8-9(2)3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 2-methylpropyl 2-prop-2-enoxyethanesulfonate?
2-methylpropyl 2-prop-2-enoxyethanesulfonate has a molecular weight of 222.31 g/mol, XLogP of 1.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-prop-2-enoxyethanesulfonate is sourced from PubChem (CID 140861865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).