2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid

C13H22O10S2 — CID 154927960

IUPAC2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
SMILESC=C(C)C(=O)O.C=C(CCCS(=O)(=O)O)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C9H16O8S2.C4H6O2/c1-8(4-2-6-18(11,12)13)9(10)17-5-3-7-19(14,15)16;1-3(2)4(5)6/h1-7H2,(H,11,12,13)(H,14,15,16);1H2,2H3,(H,5,6)
InChIKeyXCMGQDUBWVOGNK-UHFFFAOYSA-N
MW402.44 g/mol
LogP0.68
Rot. Bonds10

About 2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid

2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid (PubChem CID 154927960) has the molecular formula C13H22O10S2 and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
PubChem CID154927960
Molecular FormulaC13H22O10S2
Molecular Weight402.44 g/mol
Exact Mass402.07
IUPAC Name2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
SMILESC=C(C)C(=O)O.C=C(CCCS(=O)(=O)O)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C9H16O8S2.C4H6O2/c1-8(4-2-6-18(11,12)13)9(10)17-5-3-7-19(14,15)16;1-3(2)4(5)6/h1-7H2,(H,11,12,13)(H,14,15,16);1H2,2H3,(H,5,6)
InChIKeyXCMGQDUBWVOGNK-UHFFFAOYSA-N
XLogP0.68
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-(2-methylidenepentanoyloxy)propane-1-sulfonic acid
CID 157101468
potassium;hydride;4-propoxycarbonylpent-4-ene-1-sulfonic acid
CID 174777701
2-methylidene-5-sulfopentanoic acid
CID 158153220
2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid
CID 87485763
6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
CID 90784103
4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid
CID 22177281
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
CID 174759874
5-(5-ethoxy-2-methylidenepentanoyl)oxy-2-methylidenepentanoic acid
CID 91518371
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid?
The IUPAC name of 2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid (CID 154927960) is 2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid.
What is the SMILES notation for 2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid?
The canonical SMILES for 2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid is C=C(C)C(=O)O.C=C(CCCS(=O)(=O)O)C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid?
The InChIKey is XCMGQDUBWVOGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O8S2.C4H6O2/c1-8(4-2-6-18(11,12)13)9(10)17-5-3-7-19(14,15)16;1-3(2)4(5)6/h1-7H2,(H,11,12,13)(H,14,15,16);1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid?
2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid has a molecular weight of 402.44 g/mol, XLogP of 0.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid is sourced from PubChem (CID 154927960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).