4-prop-2-enoyloxybutane-1-sulfonic acid

C7H12O5S — CID 19833800

IUPAC4-prop-2-enoyloxybutane-1-sulfonic acid
SMILESC=CC(=O)OCCCCS(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-2-7(8)12-5-3-4-6-13(9,10)11/h2H,1,3-6H2,(H,9,10,11)
InChIKeyOPRCENGOKJIGQF-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.38
Rot. Bonds6

About 4-prop-2-enoyloxybutane-1-sulfonic acid

4-prop-2-enoyloxybutane-1-sulfonic acid (PubChem CID 19833800) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-prop-2-enoyloxybutane-1-sulfonic acid
PubChem CID19833800
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name4-prop-2-enoyloxybutane-1-sulfonic acid
SMILESC=CC(=O)OCCCCS(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-2-7(8)12-5-3-4-6-13(9,10)11/h2H,1,3-6H2,(H,9,10,11)
InChIKeyOPRCENGOKJIGQF-UHFFFAOYSA-N
XLogP0.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
magnesium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173327637
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid
CID 159679579
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
CID 150380231

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutane-1-sulfonic acid?
The IUPAC name of 4-prop-2-enoyloxybutane-1-sulfonic acid (CID 19833800) is 4-prop-2-enoyloxybutane-1-sulfonic acid.
What is the SMILES notation for 4-prop-2-enoyloxybutane-1-sulfonic acid?
The canonical SMILES for 4-prop-2-enoyloxybutane-1-sulfonic acid is C=CC(=O)OCCCCS(=O)(=O)O.
What is the InChIKey of 4-prop-2-enoyloxybutane-1-sulfonic acid?
The InChIKey is OPRCENGOKJIGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-2-7(8)12-5-3-4-6-13(9,10)11/h2H,1,3-6H2,(H,9,10,11).
What are the key properties of 4-prop-2-enoyloxybutane-1-sulfonic acid?
4-prop-2-enoyloxybutane-1-sulfonic acid has a molecular weight of 208.23 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutane-1-sulfonic acid is sourced from PubChem (CID 19833800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).