prop-2-enyl 2-hydroxypropane-1-sulfonate

C6H12O4S — CID 54204187

IUPACprop-2-enyl 2-hydroxypropane-1-sulfonate
SMILESC=CCOS(=O)(=O)CC(C)O
InChIInChI=1S/C6H12O4S/c1-3-4-10-11(8,9)5-6(2)7/h3,6-7H,1,4-5H2,2H3
InChIKeyPRIQEWNKWIUSTE-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.10
Rot. Bonds5

About prop-2-enyl 2-hydroxypropane-1-sulfonate

prop-2-enyl 2-hydroxypropane-1-sulfonate (PubChem CID 54204187) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is prop-2-enyl 2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl 2-hydroxypropane-1-sulfonate
PubChem CID54204187
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameprop-2-enyl 2-hydroxypropane-1-sulfonate
SMILESC=CCOS(=O)(=O)CC(C)O
InChIInChI=1S/C6H12O4S/c1-3-4-10-11(8,9)5-6(2)7/h3,6-7H,1,4-5H2,2H3
InChIKeyPRIQEWNKWIUSTE-UHFFFAOYSA-N
XLogP-0.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-methylsulfonylprop-2-en-1-ol
CID 11400800
3-(Methanesulfonyl)prop-2-en-1-ol
CID 71375894
Propan-2-yl prop-2-ene-1-sulfonate
CID 85778381
Allyloxy hydroxypropyl sulfonate
CID 87131397
2-Hydroxybut-3-ene-1-sulfonic acid
CID 21750515
(E)-4-methylsulfonylbut-3-en-2-ol
CID 12543472
(E)-3-ethylsulfonylprop-2-en-1-ol
CID 12640997
Prop-2-enoxy 2-hydroxypropane-1-sulfonate
CID 18329139
Prop-2-enyl 2-hydroxyethanesulfonate
CID 18386425
Prop-2-enoxy 1-hydroxypropane-1-sulfonate
CID 21884926
Prop-2-enyl 3-hydroxypropane-1-sulfonate
CID 22025796
Sodium 2-hydroxybut-3-ene-1-sulfonate
CID 23715556

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-hydroxypropane-1-sulfonate?
The IUPAC name of prop-2-enyl 2-hydroxypropane-1-sulfonate (CID 54204187) is prop-2-enyl 2-hydroxypropane-1-sulfonate.
What is the SMILES notation for prop-2-enyl 2-hydroxypropane-1-sulfonate?
The canonical SMILES for prop-2-enyl 2-hydroxypropane-1-sulfonate is C=CCOS(=O)(=O)CC(C)O.
What is the InChIKey of prop-2-enyl 2-hydroxypropane-1-sulfonate?
The InChIKey is PRIQEWNKWIUSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-4-10-11(8,9)5-6(2)7/h3,6-7H,1,4-5H2,2H3.
What are the key properties of prop-2-enyl 2-hydroxypropane-1-sulfonate?
prop-2-enyl 2-hydroxypropane-1-sulfonate has a molecular weight of 180.22 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 54204187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).