4-methyl-2-prop-2-enoyloxybenzenesulfinate

C10H9O4S- — CID 174505992

IUPAC4-methyl-2-prop-2-enoyloxybenzenesulfinate
SMILESC=CC(=O)Oc1cc(C)ccc1S(=O)[O-]
InChIInChI=1S/C10H10O4S/c1-3-10(11)14-8-6-7(2)4-5-9(8)15(12)13/h3-6H,1H2,2H3,(H,12,13)/p-1
InChIKeyJDJGDKUFYVEQFJ-UHFFFAOYSA-M
MW225.24 g/mol
LogP1.32
Rot. Bonds3

About 4-methyl-2-prop-2-enoyloxybenzenesulfinate

4-methyl-2-prop-2-enoyloxybenzenesulfinate (PubChem CID 174505992) has the molecular formula C10H9O4S- and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-methyl-2-prop-2-enoyloxybenzenesulfinate.

Molecular Properties

Compound Name4-methyl-2-prop-2-enoyloxybenzenesulfinate
PubChem CID174505992
Molecular FormulaC10H9O4S-
Molecular Weight225.24 g/mol
Exact Mass225.02
IUPAC Name4-methyl-2-prop-2-enoyloxybenzenesulfinate
SMILESC=CC(=O)Oc1cc(C)ccc1S(=O)[O-]
InChIInChI=1S/C10H10O4S/c1-3-10(11)14-8-6-7(2)4-5-9(8)15(12)13/h3-6H,1H2,2H3,(H,12,13)/p-1
InChIKeyJDJGDKUFYVEQFJ-UHFFFAOYSA-M
XLogP1.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-methyl-2-prop-2-enoyloxybenzoate
CID 174585078
phenyl 4-methyl-2-prop-2-enoyloxybenzoate
CID 89405536
(2-benzoyl-4-methylphenyl) prop-2-enoate
CID 89073800
(3-methoxy-7-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406680
[2-[4-(dimethylamino)benzoyl]-5-methylphenyl] prop-2-enoate
CID 101375909
benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate
CID 174882954
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(2,4-dimethoxy-6-methylnaphthalen-1-yl) prop-2-enoate
CID 163406495
2-methoxy-5-methylbenzenesulfinate
CID 20648094
4-methyl-2-prop-2-enoxybenzenesulfinic acid
CID 138562032
[5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate
CID 141374653
[4-(4-methylphenyl)-3-prop-2-enoyloxyphenyl] 2-methylprop-2-enoate
CID 141316940

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-2-enoyloxybenzenesulfinate?
The IUPAC name of 4-methyl-2-prop-2-enoyloxybenzenesulfinate (CID 174505992) is 4-methyl-2-prop-2-enoyloxybenzenesulfinate.
What is the SMILES notation for 4-methyl-2-prop-2-enoyloxybenzenesulfinate?
The canonical SMILES for 4-methyl-2-prop-2-enoyloxybenzenesulfinate is C=CC(=O)Oc1cc(C)ccc1S(=O)[O-].
What is the InChIKey of 4-methyl-2-prop-2-enoyloxybenzenesulfinate?
The InChIKey is JDJGDKUFYVEQFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O4S/c1-3-10(11)14-8-6-7(2)4-5-9(8)15(12)13/h3-6H,1H2,2H3,(H,12,13)/p-1.
What are the key properties of 4-methyl-2-prop-2-enoyloxybenzenesulfinate?
4-methyl-2-prop-2-enoyloxybenzenesulfinate has a molecular weight of 225.24 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-2-enoyloxybenzenesulfinate is sourced from PubChem (CID 174505992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).