2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate

C8H10O7S2 — CID 150519934

IUPAC2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate
SMILESC=C(C)C(=O)S(=O)(=O)OS(=O)(=O)C(=O)C(=C)C
InChIInChI=1S/C8H10O7S2/c1-5(2)7(9)16(11,12)15-17(13,14)8(10)6(3)4/h1,3H2,2,4H3
InChIKeyIBPPATFXKSHQSB-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.13
Rot. Bonds4

About 2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate

2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate (PubChem CID 150519934) has the molecular formula C8H10O7S2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate.

Molecular Properties

Compound Name2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate
PubChem CID150519934
Molecular FormulaC8H10O7S2
Molecular Weight282.30 g/mol
Exact Mass281.99
IUPAC Name2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate
SMILESC=C(C)C(=O)S(=O)(=O)OS(=O)(=O)C(=O)C(=C)C
InChIInChI=1S/C8H10O7S2/c1-5(2)7(9)16(11,12)15-17(13,14)8(10)6(3)4/h1,3H2,2,4H3
InChIKeyIBPPATFXKSHQSB-UHFFFAOYSA-N
XLogP-0.13
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate
CID 138470301
ethenylsulfonyl 2-methylprop-2-enoate
CID 87143223
azane;ethenylsulfonyl 2-methylprop-2-enoate
CID 88524432
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536
strontium;hydride;2-methylprop-2-enoic acid
CID 173027566
3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate
CID 87131613
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
bis(2-methylprop-2-enoylamino) sulfate
CID 174631095
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
diethyl ethene-1,1-disulfonate
CID 155069491
2-methylprop-2-enoic acid;sulfamoyl fluoride
CID 175567061

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate?
The IUPAC name of 2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate (CID 150519934) is 2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate.
What is the SMILES notation for 2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate?
The canonical SMILES for 2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate is C=C(C)C(=O)S(=O)(=O)OS(=O)(=O)C(=O)C(=C)C.
What is the InChIKey of 2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate?
The InChIKey is IBPPATFXKSHQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7S2/c1-5(2)7(9)16(11,12)15-17(13,14)8(10)6(3)4/h1,3H2,2,4H3.
What are the key properties of 2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate?
2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate has a molecular weight of 282.30 g/mol, XLogP of -0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoylsulfonyl 2-methyl-1-oxoprop-2-ene-1-sulfonate is sourced from PubChem (CID 150519934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).