2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate

C7H14O4S — CID 174925853

IUPAC2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate
SMILESC=C(C)COS(=O)(=O)CCCO
InChIInChI=1S/C7H14O4S/c1-7(2)6-11-12(9,10)5-3-4-8/h8H,1,3-6H2,2H3
InChIKeyRWZSRCPWWGKLLC-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.29
Rot. Bonds6

About 2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate

2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate (PubChem CID 174925853) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate
PubChem CID174925853
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate
SMILESC=C(C)COS(=O)(=O)CCCO
InChIInChI=1S/C7H14O4S/c1-7(2)6-11-12(9,10)5-3-4-8/h8H,1,3-6H2,2H3
InChIKeyRWZSRCPWWGKLLC-UHFFFAOYSA-N
XLogP0.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.29
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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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate?
The IUPAC name of 2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate (CID 174925853) is 2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate.
What is the SMILES notation for 2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate?
The canonical SMILES for 2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate is C=C(C)COS(=O)(=O)CCCO.
What is the InChIKey of 2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate?
The InChIKey is RWZSRCPWWGKLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-7(2)6-11-12(9,10)5-3-4-8/h8H,1,3-6H2,2H3.
What are the key properties of 2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate?
2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 174925853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).