methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate

C14H10INO4S — CID 91879395

IUPACmethyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c(I)c2)cc1
InChIInChI=1S/C14H10INO4S/c1-20-14(17)9-2-4-10(5-3-9)21-11-6-7-13(16(18)19)12(15)8-11/h2-8H,1H3
InChIKeyURZOOCRIFPLKDQ-UHFFFAOYSA-N
MW415.21 g/mol
LogP4.14
Rot. Bonds4

About methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate

methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate (PubChem CID 91879395) has the molecular formula C14H10INO4S and a molecular weight of 415.21 g/mol. Its IUPAC name is methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate
PubChem CID91879395
Molecular FormulaC14H10INO4S
Molecular Weight415.21 g/mol
Exact Mass414.94
IUPAC Namemethyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c(I)c2)cc1
InChIInChI=1S/C14H10INO4S/c1-20-14(17)9-2-4-10(5-3-9)21-11-6-7-13(16(18)19)12(15)8-11/h2-8H,1H3
InChIKeyURZOOCRIFPLKDQ-UHFFFAOYSA-N
XLogP4.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-hydroxy-3-iodophenyl)sulfanylbenzoate
CID 91879812
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645
methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
CID 91878480
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
5-(4-iodophenyl)sulfanyl-2-nitrophenol
CID 91877745
methyl 4-fluoro-3-nitrobenzoate
CID 5219721

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate?
The IUPAC name of methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate (CID 91879395) is methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate is COC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c(I)c2)cc1.
What is the InChIKey of methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate?
The InChIKey is URZOOCRIFPLKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO4S/c1-20-14(17)9-2-4-10(5-3-9)21-11-6-7-13(16(18)19)12(15)8-11/h2-8H,1H3.
What are the key properties of methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate?
methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate has a molecular weight of 415.21 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 91879395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).