4-methyl-2-prop-2-enoxybenzenesulfinic acid

C10H12O3S — CID 138562032

IUPAC4-methyl-2-prop-2-enoxybenzenesulfinic acid
SMILESC=CCOc1cc(C)ccc1S(=O)O
InChIInChI=1S/C10H12O3S/c1-3-6-13-9-7-8(2)4-5-10(9)14(11)12/h3-5,7H,1,6H2,2H3,(H,11,12)
InChIKeyRJYOIJPYENMHSM-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.14
Rot. Bonds4

About 4-methyl-2-prop-2-enoxybenzenesulfinic acid

4-methyl-2-prop-2-enoxybenzenesulfinic acid (PubChem CID 138562032) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-methyl-2-prop-2-enoxybenzenesulfinic acid.

Molecular Properties

Compound Name4-methyl-2-prop-2-enoxybenzenesulfinic acid
PubChem CID138562032
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name4-methyl-2-prop-2-enoxybenzenesulfinic acid
SMILESC=CCOc1cc(C)ccc1S(=O)O
InChIInChI=1S/C10H12O3S/c1-3-6-13-9-7-8(2)4-5-10(9)14(11)12/h3-5,7H,1,6H2,2H3,(H,11,12)
InChIKeyRJYOIJPYENMHSM-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
1-ethenyl-4-methyl-2-prop-2-enoxybenzene
CID 59606813
1-(4-methyl-2-prop-2-enoxyphenyl)ethanol
CID 63651849
2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
4-methyl-1-propan-2-yloxy-2-prop-2-enoxybenzene
CID 145107879
trimethyl-(5-methyl-2-prop-2-enoxyphenyl)silane
CID 91060946
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
4-methyl-2-prop-2-enoyloxybenzenesulfinate
CID 174505992
N-ethyl-1-(4-methyl-2-prop-2-enoxyphenyl)ethanamine
CID 63640648
2-[(E)-2-[2,5-bis(prop-2-enoxy)phenyl]ethenyl]-1,4-dimethylbenzene
CID 11809378
1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone
CID 82052126
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-2-enoxybenzenesulfinic acid?
The IUPAC name of 4-methyl-2-prop-2-enoxybenzenesulfinic acid (CID 138562032) is 4-methyl-2-prop-2-enoxybenzenesulfinic acid.
What is the SMILES notation for 4-methyl-2-prop-2-enoxybenzenesulfinic acid?
The canonical SMILES for 4-methyl-2-prop-2-enoxybenzenesulfinic acid is C=CCOc1cc(C)ccc1S(=O)O.
What is the InChIKey of 4-methyl-2-prop-2-enoxybenzenesulfinic acid?
The InChIKey is RJYOIJPYENMHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-3-6-13-9-7-8(2)4-5-10(9)14(11)12/h3-5,7H,1,6H2,2H3,(H,11,12).
What are the key properties of 4-methyl-2-prop-2-enoxybenzenesulfinic acid?
4-methyl-2-prop-2-enoxybenzenesulfinic acid has a molecular weight of 212.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-2-enoxybenzenesulfinic acid is sourced from PubChem (CID 138562032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).