(4-hydroxyphenyl) 4-methylbenzenesulfonate

C13H12O4S — CID 11043641

IUPAC(4-hydroxyphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(O)cc2)cc1
InChIInChI=1S/C13H12O4S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9,14H,1H3
InChIKeyLEXDKMSBOJPJEG-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.47
Rot. Bonds3

About (4-hydroxyphenyl) 4-methylbenzenesulfonate

(4-hydroxyphenyl) 4-methylbenzenesulfonate (PubChem CID 11043641) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is (4-hydroxyphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 4-methylbenzenesulfonate
PubChem CID11043641
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name(4-hydroxyphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(O)cc2)cc1
InChIInChI=1S/C13H12O4S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9,14H,1H3
InChIKeyLEXDKMSBOJPJEG-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-hydroxyphenyl) 4-methylbenzenesulfonate (CID 11043641) is (4-hydroxyphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-hydroxyphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-hydroxyphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(O)cc2)cc1.
What is the InChIKey of (4-hydroxyphenyl) 4-methylbenzenesulfonate?
The InChIKey is LEXDKMSBOJPJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9,14H,1H3.
What are the key properties of (4-hydroxyphenyl) 4-methylbenzenesulfonate?
(4-hydroxyphenyl) 4-methylbenzenesulfonate has a molecular weight of 264.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 11043641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).