(4-phenoxyphenyl) 4-methylbenzenesulfonate

C19H16O4S — CID 2817584

IUPAC(4-phenoxyphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C19H16O4S/c1-15-7-13-19(14-8-15)24(20,21)23-18-11-9-17(10-12-18)22-16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyZCPWPWDWWKRTSN-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.56
Rot. Bonds5

About (4-phenoxyphenyl) 4-methylbenzenesulfonate

(4-phenoxyphenyl) 4-methylbenzenesulfonate (PubChem CID 2817584) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is (4-phenoxyphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-phenoxyphenyl) 4-methylbenzenesulfonate
PubChem CID2817584
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Name(4-phenoxyphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C19H16O4S/c1-15-7-13-19(14-8-15)24(20,21)23-18-11-9-17(10-12-18)22-16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyZCPWPWDWWKRTSN-UHFFFAOYSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
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-phenoxyphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-phenoxyphenyl) 4-methylbenzenesulfonate (CID 2817584) is (4-phenoxyphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-phenoxyphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-phenoxyphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of (4-phenoxyphenyl) 4-methylbenzenesulfonate?
The InChIKey is ZCPWPWDWWKRTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c1-15-7-13-19(14-8-15)24(20,21)23-18-11-9-17(10-12-18)22-16-5-3-2-4-6-16/h2-14H,1H3.
What are the key properties of (4-phenoxyphenyl) 4-methylbenzenesulfonate?
(4-phenoxyphenyl) 4-methylbenzenesulfonate has a molecular weight of 340.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2817584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).