3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid

C12H21O11PS2 — CID 87910354

IUPAC3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)OC(=C)P(=O)(OCCCS(=O)(=O)O)OCCCS(=O)(=O)O
InChIInChI=1S/C12H21O11PS2/c1-10(2)12(13)23-11(3)24(14,21-6-4-8-25(15,16)17)22-7-5-9-26(18,19)20/h1,3-9H2,2H3,(H,15,16,17)(H,18,19,20)
InChIKeyBFKRODRAPGNLOQ-UHFFFAOYSA-N
MW436.40 g/mol
LogP1.36
Rot. Bonds13

About 3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid

3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid (PubChem CID 87910354) has the molecular formula C12H21O11PS2 and a molecular weight of 436.40 g/mol. Its IUPAC name is 3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid
PubChem CID87910354
Molecular FormulaC12H21O11PS2
Molecular Weight436.40 g/mol
Exact Mass436.03
IUPAC Name3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(=O)OC(=C)P(=O)(OCCCS(=O)(=O)O)OCCCS(=O)(=O)O
InChIInChI=1S/C12H21O11PS2/c1-10(2)12(13)23-11(3)24(14,21-6-4-8-25(15,16)17)22-7-5-9-26(18,19)20/h1,3-9H2,2H3,(H,15,16,17)(H,18,19,20)
InChIKeyBFKRODRAPGNLOQ-UHFFFAOYSA-N
XLogP1.36
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
CID 154927960
3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
CID 89470521
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
CID 122611431
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid
CID 87146950
10-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]decane-1-sulfonic acid
CID 122612334
6-[2,2-bis(2-methylprop-2-enoyloxymethyl)hexanoyloxy]hexane-1-sulfonic acid
CID 122611454
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
4-[2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxy]butane-1-sulfonic acid
CID 122610771
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid (CID 87910354) is 3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid is C=C(C)C(=O)OC(=C)P(=O)(OCCCS(=O)(=O)O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid?
The InChIKey is BFKRODRAPGNLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O11PS2/c1-10(2)12(13)23-11(3)24(14,21-6-4-8-25(15,16)17)22-7-5-9-26(18,19)20/h1,3-9H2,2H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid?
3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid has a molecular weight of 436.40 g/mol, XLogP of 1.36, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 87910354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).