phenyl 4-(methylamino)benzenesulfinate

C13H13NO2S — CID 20694786

IUPACphenyl 4-(methylamino)benzenesulfinate
SMILESCNc1ccc(S(=O)Oc2ccccc2)cc1
InChIInChI=1S/C13H13NO2S/c1-14-11-7-9-13(10-8-11)17(15)16-12-5-3-2-4-6-12/h2-10,14H,1H3
InChIKeyZHXDMXOIGWDJRZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.83
Rot. Bonds4

About phenyl 4-(methylamino)benzenesulfinate

phenyl 4-(methylamino)benzenesulfinate (PubChem CID 20694786) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is phenyl 4-(methylamino)benzenesulfinate.

Molecular Properties

Compound Namephenyl 4-(methylamino)benzenesulfinate
PubChem CID20694786
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Namephenyl 4-(methylamino)benzenesulfinate
SMILESCNc1ccc(S(=O)Oc2ccccc2)cc1
InChIInChI=1S/C13H13NO2S/c1-14-11-7-9-13(10-8-11)17(15)16-12-5-3-2-4-6-12/h2-10,14H,1H3
InChIKeyZHXDMXOIGWDJRZ-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-(methylamino)benzenesulfinate?
The IUPAC name of phenyl 4-(methylamino)benzenesulfinate (CID 20694786) is phenyl 4-(methylamino)benzenesulfinate.
What is the SMILES notation for phenyl 4-(methylamino)benzenesulfinate?
The canonical SMILES for phenyl 4-(methylamino)benzenesulfinate is CNc1ccc(S(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-(methylamino)benzenesulfinate?
The InChIKey is ZHXDMXOIGWDJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-14-11-7-9-13(10-8-11)17(15)16-12-5-3-2-4-6-12/h2-10,14H,1H3.
What are the key properties of phenyl 4-(methylamino)benzenesulfinate?
phenyl 4-(methylamino)benzenesulfinate has a molecular weight of 247.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(methylamino)benzenesulfinate is sourced from PubChem (CID 20694786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).