(4-methylphenyl)sulfonyl 2-hydroxyacetate

C9H10O5S — CID 154101157

IUPAC(4-methylphenyl)sulfonyl 2-hydroxyacetate
SMILESCc1ccc(S(=O)(=O)OC(=O)CO)cc1
InChIInChI=1S/C9H10O5S/c1-7-2-4-8(5-3-7)15(12,13)14-9(11)6-10/h2-5,10H,6H2,1H3
InChIKeyKVNXZCMBXMYULT-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.22
Rot. Bonds3

About (4-methylphenyl)sulfonyl 2-hydroxyacetate

(4-methylphenyl)sulfonyl 2-hydroxyacetate (PubChem CID 154101157) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 2-hydroxyacetate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 2-hydroxyacetate
PubChem CID154101157
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name(4-methylphenyl)sulfonyl 2-hydroxyacetate
SMILESCc1ccc(S(=O)(=O)OC(=O)CO)cc1
InChIInChI=1S/C9H10O5S/c1-7-2-4-8(5-3-7)15(12,13)14-9(11)6-10/h2-5,10H,6H2,1H3
InChIKeyKVNXZCMBXMYULT-UHFFFAOYSA-N
XLogP0.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
5-(4-methylphenyl)sulfonyloxy-5-oxo-2-propylpentanoic acid
CID 174538474
ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 134963729
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate
CID 88828643
1-trimethylsilylethenyl 4-methylbenzenesulfonate
CID 135085885
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122677510
perchloryl 4-methylbenzenesulfonate
CID 87266305

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 2-hydroxyacetate?
The IUPAC name of (4-methylphenyl)sulfonyl 2-hydroxyacetate (CID 154101157) is (4-methylphenyl)sulfonyl 2-hydroxyacetate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 2-hydroxyacetate?
The canonical SMILES for (4-methylphenyl)sulfonyl 2-hydroxyacetate is Cc1ccc(S(=O)(=O)OC(=O)CO)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 2-hydroxyacetate?
The InChIKey is KVNXZCMBXMYULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-7-2-4-8(5-3-7)15(12,13)14-9(11)6-10/h2-5,10H,6H2,1H3.
What are the key properties of (4-methylphenyl)sulfonyl 2-hydroxyacetate?
(4-methylphenyl)sulfonyl 2-hydroxyacetate has a molecular weight of 230.24 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 2-hydroxyacetate is sourced from PubChem (CID 154101157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).