4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene

C8H8ClNO4S — CID 71212919

IUPAC4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
SMILESCOC(=O)c1cc(Cl)ccc1NS(=O)O
InChIInChI=1S/C8H8ClNO4S/c1-14-8(11)6-4-5(9)2-3-7(6)10-15(12)13/h2-4,10H,1H3,(H,12,13)
InChIKeySKGJMGPTGIRZRB-UHFFFAOYSA-N
MW249.68 g/mol
LogP1.68
Rot. Bonds3

About 4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene

4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene (PubChem CID 71212919) has the molecular formula C8H8ClNO4S and a molecular weight of 249.68 g/mol. Its IUPAC name is 4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene.

Molecular Properties

Compound Name4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
PubChem CID71212919
Molecular FormulaC8H8ClNO4S
Molecular Weight249.68 g/mol
Exact Mass248.99
IUPAC Name4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
SMILESCOC(=O)c1cc(Cl)ccc1NS(=O)O
InChIInChI=1S/C8H8ClNO4S/c1-14-8(11)6-4-5(9)2-3-7(6)10-15(12)13/h2-4,10H,1H3,(H,12,13)
InChIKeySKGJMGPTGIRZRB-UHFFFAOYSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.68
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate
CID 83085221
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737
methyl 5-chloro-2-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 122187079
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688
methyl 5-chloro-2-trimethylsilylbenzoate
CID 175229635
methyl 2-acetamido-4-chlorobenzoate
CID 2800203

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene?
The IUPAC name of 4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene (CID 71212919) is 4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene.
What is the SMILES notation for 4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene?
The canonical SMILES for 4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene is COC(=O)c1cc(Cl)ccc1NS(=O)O.
What is the InChIKey of 4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene?
The InChIKey is SKGJMGPTGIRZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO4S/c1-14-8(11)6-4-5(9)2-3-7(6)10-15(12)13/h2-4,10H,1H3,(H,12,13).
What are the key properties of 4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene?
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene has a molecular weight of 249.68 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene is sourced from PubChem (CID 71212919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).