(4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate

C14H11ClO5S — CID 134915215

IUPAC(4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClO5S/c1-10-2-8-13(9-3-10)21(17,18)20-14(16)19-12-6-4-11(15)5-7-12/h2-9H,1H3
InChIKeyMEFYAUQVXMMKAO-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.55
Rot. Bonds3

About (4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate

(4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate (PubChem CID 134915215) has the molecular formula C14H11ClO5S and a molecular weight of 326.76 g/mol. Its IUPAC name is (4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate
PubChem CID134915215
Molecular FormulaC14H11ClO5S
Molecular Weight326.76 g/mol
Exact Mass326.00
IUPAC Name(4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClO5S/c1-10-2-8-13(9-3-10)21(17,18)20-14(16)19-12-6-4-11(15)5-7-12/h2-9H,1H3
InChIKeyMEFYAUQVXMMKAO-UHFFFAOYSA-N
XLogP3.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate?
The IUPAC name of (4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate (CID 134915215) is (4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=O)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate?
The InChIKey is MEFYAUQVXMMKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO5S/c1-10-2-8-13(9-3-10)21(17,18)20-14(16)19-12-6-4-11(15)5-7-12/h2-9H,1H3.
What are the key properties of (4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate?
(4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate has a molecular weight of 326.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenoxy)carbonyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134915215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).