methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate

C9H8ClNO6S — CID 169179219

IUPACmethyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C(O)S(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO6S/c1-17-8(12)5-2-3-6(9(13)18(10)16)7(4-5)11(14)15/h2-4,9,13H,1H3
InChIKeyYAZBRAVOJXVVII-UHFFFAOYSA-N
MW293.68 g/mol
LogP1.27
Rot. Bonds4

About methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate

methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate (PubChem CID 169179219) has the molecular formula C9H8ClNO6S and a molecular weight of 293.68 g/mol. Its IUPAC name is methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate
PubChem CID169179219
Molecular FormulaC9H8ClNO6S
Molecular Weight293.68 g/mol
Exact Mass292.98
IUPAC Namemethyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C(O)S(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO6S/c1-17-8(12)5-2-3-6(9(13)18(10)16)7(4-5)11(14)15/h2-4,9,13H,1H3
InChIKeyYAZBRAVOJXVVII-UHFFFAOYSA-N
XLogP1.27
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095
methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate
CID 115512510
ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
CID 171882262
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
CID 139794620
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893

Frequently Asked Questions

What is the IUPAC name of methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate (CID 169179219) is methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate is COC(=O)c1ccc(C(O)S(=O)Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate?
The InChIKey is YAZBRAVOJXVVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO6S/c1-17-8(12)5-2-3-6(9(13)18(10)16)7(4-5)11(14)15/h2-4,9,13H,1H3.
What are the key properties of methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate?
methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate has a molecular weight of 293.68 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate is sourced from PubChem (CID 169179219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).