2-methylprop-2-enoic acid;phenylmethanesulfonic acid

C11H14O5S — CID 160804699

IUPAC2-methylprop-2-enoic acid;phenylmethanesulfonic acid
SMILESC=C(C)C(=O)O.O=S(=O)(O)Cc1ccccc1
InChIInChI=1S/C7H8O3S.C4H6O2/c8-11(9,10)6-7-4-2-1-3-5-7;1-3(2)4(5)6/h1-5H,6H2,(H,8,9,10);1H2,2H3,(H,5,6)
InChIKeySDNNRALPPLZERK-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.72
Rot. Bonds3

About 2-methylprop-2-enoic acid;phenylmethanesulfonic acid

2-methylprop-2-enoic acid;phenylmethanesulfonic acid (PubChem CID 160804699) has the molecular formula C11H14O5S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;phenylmethanesulfonic acid.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;phenylmethanesulfonic acid
PubChem CID160804699
Molecular FormulaC11H14O5S
Molecular Weight258.30 g/mol
Exact Mass258.06
IUPAC Name2-methylprop-2-enoic acid;phenylmethanesulfonic acid
SMILESC=C(C)C(=O)O.O=S(=O)(O)Cc1ccccc1
InChIInChI=1S/C7H8O3S.C4H6O2/c8-11(9,10)6-7-4-2-1-3-5-7;1-3(2)4(5)6/h1-5H,6H2,(H,8,9,10);1H2,2H3,(H,5,6)
InChIKeySDNNRALPPLZERK-UHFFFAOYSA-N
XLogP1.72
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

alumane;phenylmethanesulfonic acid
CID 174435213
phenylmethanesulfonic acid;phosphane
CID 173374603
biphenylene;2-methylprop-2-enoic acid
CID 174864090
2-(benzylsulfonylmethyl)prop-2-enoic acid
CID 141473330
1,2-dimethylpyrrolidine;phenylmethanesulfonic acid
CID 174758648
benzylsulfonyl acetate
CID 18539477
3-benzylsulfonylbutan-2-one
CID 64644087
azulen-6-ylmethanesulfonic acid
CID 150416907
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
2-methylprop-2-enoic acid;phenol;hydrofluoride
CID 174940878
benzene;methanol;bis(2-methylprop-2-enoic acid)
CID 175511919
N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid
CID 159100638

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;phenylmethanesulfonic acid?
The IUPAC name of 2-methylprop-2-enoic acid;phenylmethanesulfonic acid (CID 160804699) is 2-methylprop-2-enoic acid;phenylmethanesulfonic acid.
What is the SMILES notation for 2-methylprop-2-enoic acid;phenylmethanesulfonic acid?
The canonical SMILES for 2-methylprop-2-enoic acid;phenylmethanesulfonic acid is C=C(C)C(=O)O.O=S(=O)(O)Cc1ccccc1.
What is the InChIKey of 2-methylprop-2-enoic acid;phenylmethanesulfonic acid?
The InChIKey is SDNNRALPPLZERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H6O2/c8-11(9,10)6-7-4-2-1-3-5-7;1-3(2)4(5)6/h1-5H,6H2,(H,8,9,10);1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;phenylmethanesulfonic acid?
2-methylprop-2-enoic acid;phenylmethanesulfonic acid has a molecular weight of 258.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;phenylmethanesulfonic acid is sourced from PubChem (CID 160804699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).