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

C14H12ClNO3S — CID 134096844

IUPAC[(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(\Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H12ClNO3S/c1-20(17,18)19-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/b16-14-
InChIKeyXNTIQZVVCXDPAZ-PEZBUJJGSA-N
MW309.77 g/mol
LogP3.23
Rot. Bonds4

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

[(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate (PubChem CID 134096844) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is [(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate
PubChem CID134096844
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name[(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(\Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H12ClNO3S/c1-20(17,18)19-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/b16-14-
InChIKeyXNTIQZVVCXDPAZ-PEZBUJJGSA-N
XLogP3.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylphenyl)methylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate (CID 134096844) is [(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate is CS(=O)(=O)O/N=C(\Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate?
The InChIKey is XNTIQZVVCXDPAZ-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-20(17,18)19-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/b16-14-.
What are the key properties of [(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate?
[(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate has a molecular weight of 309.77 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[chloro-(4-phenylphenyl)methylidene]amino] methanesulfonate is sourced from PubChem (CID 134096844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).