[(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate

C14H12ClNO4S — CID 134122638

IUPAC[(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(\Cl)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H12ClNO4S/c1-21(17,18)20-16-14(15)11-7-9-13(10-8-11)19-12-5-3-2-4-6-12/h2-10H,1H3/b16-14-
InChIKeyLMDYLGICLRLAQI-PEZBUJJGSA-N
MW325.77 g/mol
LogP3.36
Rot. Bonds5

About [(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate

[(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate (PubChem CID 134122638) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is [(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate
PubChem CID134122638
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name[(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(\Cl)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H12ClNO4S/c1-21(17,18)20-16-14(15)11-7-9-13(10-8-11)19-12-5-3-2-4-6-12/h2-10H,1H3/b16-14-
InChIKeyLMDYLGICLRLAQI-PEZBUJJGSA-N
XLogP3.36
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate (CID 134122638) is [(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate is CS(=O)(=O)O/N=C(\Cl)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate?
The InChIKey is LMDYLGICLRLAQI-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-21(17,18)20-16-14(15)11-7-9-13(10-8-11)19-12-5-3-2-4-6-12/h2-10H,1H3/b16-14-.
What are the key properties of [(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate?
[(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate has a molecular weight of 325.77 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[chloro-(4-phenoxyphenyl)methylidene]amino] methanesulfonate is sourced from PubChem (CID 134122638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).