3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid

C9H18O6S — CID 159679579

IUPAC3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid
SMILESC=CC(=O)OCCCO.CCCS(=O)(=O)O
InChIInChI=1S/C6H10O3.C3H8O3S/c1-2-6(8)9-5-3-4-7;1-2-3-7(4,5)6/h2,7H,1,3-5H2;2-3H2,1H3,(H,4,5,6)
InChIKeyMVAUXMHUHKSFRD-UHFFFAOYSA-N
MW254.30 g/mol
LogP0.38
Rot. Bonds6

About 3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid

3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid (PubChem CID 159679579) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is 3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid
PubChem CID159679579
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid
SMILESC=CC(=O)OCCCO.CCCS(=O)(=O)O
InChIInChI=1S/C6H10O3.C3H8O3S/c1-2-6(8)9-5-3-4-7;1-2-3-7(4,5)6/h2,7H,1,3-5H2;2-3H2,1H3,(H,4,5,6)
InChIKeyMVAUXMHUHKSFRD-UHFFFAOYSA-N
XLogP0.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
decan-1-ol;decyl prop-2-enoate
CID 158001479
tridecyl prop-2-enoate;trihydroxy(propyl)-λ4-sulfane
CID 160777826
but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 173080740
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837
acetyl acetate;3-hydroxypropyl prop-2-enoate
CID 146356068
magnesium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173327637
3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 59641461

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid?
The IUPAC name of 3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid (CID 159679579) is 3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid?
The canonical SMILES for 3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid is C=CC(=O)OCCCO.CCCS(=O)(=O)O.
What is the InChIKey of 3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid?
The InChIKey is MVAUXMHUHKSFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C3H8O3S/c1-2-6(8)9-5-3-4-7;1-2-3-7(4,5)6/h2,7H,1,3-5H2;2-3H2,1H3,(H,4,5,6).
What are the key properties of 3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid?
3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid has a molecular weight of 254.30 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl prop-2-enoate;propane-1-sulfonic acid is sourced from PubChem (CID 159679579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).