1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene

C9H10NO4S- — CID 174542408

IUPAC1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene
SMILESCOC(=O)c1ccc(N(C)S(=O)[O-])cc1
InChIInChI=1S/C9H11NO4S/c1-10(15(12)13)8-5-3-7(4-6-8)9(11)14-2/h3-6H,1-2H3,(H,12,13)/p-1
InChIKeyJVONRRMTBHTUQR-UHFFFAOYSA-M
MW228.25 g/mol
LogP0.70
Rot. Bonds3

About 1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene

1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene (PubChem CID 174542408) has the molecular formula C9H10NO4S- and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene.

Molecular Properties

Compound Name1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene
PubChem CID174542408
Molecular FormulaC9H10NO4S-
Molecular Weight228.25 g/mol
Exact Mass228.03
IUPAC Name1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene
SMILESCOC(=O)c1ccc(N(C)S(=O)[O-])cc1
InChIInChI=1S/C9H11NO4S/c1-10(15(12)13)8-5-3-7(4-6-8)9(11)14-2/h3-6H,1-2H3,(H,12,13)/p-1
InChIKeyJVONRRMTBHTUQR-UHFFFAOYSA-M
XLogP0.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine
CID 69409174
methyl 4-[methyl(nitroso)amino]benzoate
CID 72697074
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
methyl 4-methylsulfinylbenzoate
CID 14089753
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate
CID 25138779
methyl 4-[hydroxy(methylsulfonyl)amino]benzoate
CID 102454527
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene?
The IUPAC name of 1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene (CID 174542408) is 1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene.
What is the SMILES notation for 1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene?
The canonical SMILES for 1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene is COC(=O)c1ccc(N(C)S(=O)[O-])cc1.
What is the InChIKey of 1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene?
The InChIKey is JVONRRMTBHTUQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO4S/c1-10(15(12)13)8-5-3-7(4-6-8)9(11)14-2/h3-6H,1-2H3,(H,12,13)/p-1.
What are the key properties of 1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene?
1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene has a molecular weight of 228.25 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene is sourced from PubChem (CID 174542408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).