methyl 4-(sulfinylamino)benzoate

C8H7NO3S — CID 13212869

IUPACmethyl 4-(sulfinylamino)benzoate
SMILESCOC(=O)c1ccc(N=S=O)cc1
InChIInChI=1S/C8H7NO3S/c1-12-8(10)6-2-4-7(5-3-6)9-13-11/h2-5H,1H3
InChIKeyKWNQDVRPFDWIEO-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.50
Rot. Bonds2

About methyl 4-(sulfinylamino)benzoate

methyl 4-(sulfinylamino)benzoate (PubChem CID 13212869) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is methyl 4-(sulfinylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(sulfinylamino)benzoate
PubChem CID13212869
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Namemethyl 4-(sulfinylamino)benzoate
SMILESCOC(=O)c1ccc(N=S=O)cc1
InChIInChI=1S/C8H7NO3S/c1-12-8(10)6-2-4-7(5-3-6)9-13-11/h2-5H,1H3
InChIKeyKWNQDVRPFDWIEO-UHFFFAOYSA-N
XLogP1.50
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(dichloromethylideneamino)benzoate
CID 86178870
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(sulfinylamino)pyridine-2-carboxylate
CID 129321367
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
methyl 4-(2-chloro-2-oxoacetyl)benzoate
CID 139757358
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 131861804
CID 131861804
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995

Frequently Asked Questions

What is the IUPAC name of methyl 4-(sulfinylamino)benzoate?
The IUPAC name of methyl 4-(sulfinylamino)benzoate (CID 13212869) is methyl 4-(sulfinylamino)benzoate.
What is the SMILES notation for methyl 4-(sulfinylamino)benzoate?
The canonical SMILES for methyl 4-(sulfinylamino)benzoate is COC(=O)c1ccc(N=S=O)cc1.
What is the InChIKey of methyl 4-(sulfinylamino)benzoate?
The InChIKey is KWNQDVRPFDWIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-12-8(10)6-2-4-7(5-3-6)9-13-11/h2-5H,1H3.
What are the key properties of methyl 4-(sulfinylamino)benzoate?
methyl 4-(sulfinylamino)benzoate has a molecular weight of 197.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(sulfinylamino)benzoate is sourced from PubChem (CID 13212869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).