methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate

C13H10ClNO5S — CID 8009783

IUPACmethyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H10ClNO5S/c1-19-13(16)11-4-3-9(20-11)7-21-12-5-2-8(14)6-10(12)15(17)18/h2-6H,7H2,1H3
InChIKeyMXWLMYKSFHEWKE-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.92
Rot. Bonds5

About methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 8009783) has the molecular formula C13H10ClNO5S and a molecular weight of 327.75 g/mol. Its IUPAC name is methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID8009783
Molecular FormulaC13H10ClNO5S
Molecular Weight327.75 g/mol
Exact Mass327.00
IUPAC Namemethyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H10ClNO5S/c1-19-13(16)11-4-3-9(20-11)7-21-12-5-2-8(14)6-10(12)15(17)18/h2-6H,7H2,1H3
InChIKeyMXWLMYKSFHEWKE-UHFFFAOYSA-N
XLogP3.92
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
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 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79525147
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79528501
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate
CID 2530772
ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792
methyl 5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylate
CID 950139
5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 919086
methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate
CID 43791230

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate (CID 8009783) is methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is MXWLMYKSFHEWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO5S/c1-19-13(16)11-4-3-9(20-11)7-21-12-5-2-8(14)6-10(12)15(17)18/h2-6H,7H2,1H3.
What are the key properties of methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 327.75 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 8009783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).