3-prop-2-enoyloxypropane-1,1-disulfonic acid

C6H10O8S2 — CID 87960716

IUPAC3-prop-2-enoyloxypropane-1,1-disulfonic acid
SMILESC=CC(=O)OCCC(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O8S2/c1-2-5(7)14-4-3-6(15(8,9)10)16(11,12)13/h2,6H,1,3-4H2,(H,8,9,10)(H,11,12,13)
InChIKeyZXMGUQVWLOBFCN-UHFFFAOYSA-N
MW274.27 g/mol
LogP-0.79
Rot. Bonds6

About 3-prop-2-enoyloxypropane-1,1-disulfonic acid

3-prop-2-enoyloxypropane-1,1-disulfonic acid (PubChem CID 87960716) has the molecular formula C6H10O8S2 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-prop-2-enoyloxypropane-1,1-disulfonic acid.

Molecular Properties

Compound Name3-prop-2-enoyloxypropane-1,1-disulfonic acid
PubChem CID87960716
Molecular FormulaC6H10O8S2
Molecular Weight274.27 g/mol
Exact Mass273.98
IUPAC Name3-prop-2-enoyloxypropane-1,1-disulfonic acid
SMILESC=CC(=O)OCCC(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O8S2/c1-2-5(7)14-4-3-6(15(8,9)10)16(11,12)13/h2,6H,1,3-4H2,(H,8,9,10)(H,11,12,13)
InChIKeyZXMGUQVWLOBFCN-UHFFFAOYSA-N
XLogP-0.79
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-prop-2-enoyloxyhexane-3-sulfonic acid
CID 140531480
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
magnesium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173327637
(3-chloro-4-hydroxybutyl) prop-2-enoate
CID 88836729
chlorosilane;3,3-dichloropropyl prop-2-enoate
CID 173094575
3,4-dichlorobutyl prop-2-enoate
CID 139672825
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
[3-[1,3-di(prop-2-enoyloxy)propoxy-oxosilyl]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 141300049
2-hydroxyethyl prop-2-enoate sulfate
CID 20566072

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyloxypropane-1,1-disulfonic acid?
The IUPAC name of 3-prop-2-enoyloxypropane-1,1-disulfonic acid (CID 87960716) is 3-prop-2-enoyloxypropane-1,1-disulfonic acid.
What is the SMILES notation for 3-prop-2-enoyloxypropane-1,1-disulfonic acid?
The canonical SMILES for 3-prop-2-enoyloxypropane-1,1-disulfonic acid is C=CC(=O)OCCC(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-prop-2-enoyloxypropane-1,1-disulfonic acid?
The InChIKey is ZXMGUQVWLOBFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O8S2/c1-2-5(7)14-4-3-6(15(8,9)10)16(11,12)13/h2,6H,1,3-4H2,(H,8,9,10)(H,11,12,13).
What are the key properties of 3-prop-2-enoyloxypropane-1,1-disulfonic acid?
3-prop-2-enoyloxypropane-1,1-disulfonic acid has a molecular weight of 274.27 g/mol, XLogP of -0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxypropane-1,1-disulfonic acid is sourced from PubChem (CID 87960716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).