[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate

C18H18ClNO5S2 — CID 2269255

IUPAC[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO5S2/c1-23-17-12-13(18(26)20-8-10-24-11-9-20)2-7-16(17)25-27(21,22)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3
InChIKeyJOGGZMTUHTYPEZ-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.12
Rot. Bonds5

About [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate

[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate (PubChem CID 2269255) has the molecular formula C18H18ClNO5S2 and a molecular weight of 427.93 g/mol. Its IUPAC name is [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate
PubChem CID2269255
Molecular FormulaC18H18ClNO5S2
Molecular Weight427.93 g/mol
Exact Mass427.03
IUPAC Name[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO5S2/c1-23-17-12-13(18(26)20-8-10-24-11-9-20)2-7-16(17)25-27(21,22)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3
InChIKeyJOGGZMTUHTYPEZ-UHFFFAOYSA-N
XLogP3.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate (CID 2269255) is [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate is COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate?
The InChIKey is JOGGZMTUHTYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S2/c1-23-17-12-13(18(26)20-8-10-24-11-9-20)2-7-16(17)25-27(21,22)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3.
What are the key properties of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate?
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate has a molecular weight of 427.93 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2269255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).