methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate

C14H10INO4S — CID 91878029

IUPACmethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10INO4S/c1-20-14(17)9-2-7-13(12(8-9)16(18)19)21-11-5-3-10(15)4-6-11/h2-8H,1H3
InChIKeyNYWMAEHZCAJBFU-UHFFFAOYSA-N
MW415.21 g/mol
LogP4.14
Rot. Bonds4

About methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate

methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate (PubChem CID 91878029) has the molecular formula C14H10INO4S and a molecular weight of 415.21 g/mol. Its IUPAC name is methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
PubChem CID91878029
Molecular FormulaC14H10INO4S
Molecular Weight415.21 g/mol
Exact Mass414.94
IUPAC Namemethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10INO4S/c1-20-14(17)9-2-7-13(12(8-9)16(18)19)21-11-5-3-10(15)4-6-11/h2-8H,1H3
InChIKeyNYWMAEHZCAJBFU-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

ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376
methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate
CID 91879395
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550
methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
CID 91877768
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
CID 139794620
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate (CID 91878029) is methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate is COC(=O)c1ccc(Sc2ccc(I)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate?
The InChIKey is NYWMAEHZCAJBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO4S/c1-20-14(17)9-2-7-13(12(8-9)16(18)19)21-11-5-3-10(15)4-6-11/h2-8H,1H3.
What are the key properties of methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate?
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate 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-(4-iodophenyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 91878029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).