methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate

C14H10INO4S — CID 91877768

IUPACmethyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(I)ccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10INO4S/c1-20-14(17)12-8-9(15)2-7-13(12)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3
InChIKeyQFZPGRWAIROSSY-UHFFFAOYSA-N
MW415.21 g/mol
LogP4.14
Rot. Bonds4

About methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate

methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate (PubChem CID 91877768) has the molecular formula C14H10INO4S and a molecular weight of 415.21 g/mol. Its IUPAC name is methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
PubChem CID91877768
Molecular FormulaC14H10INO4S
Molecular Weight415.21 g/mol
Exact Mass414.94
IUPAC Namemethyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(I)ccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10INO4S/c1-20-14(17)12-8-9(15)2-7-13(12)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3
InChIKeyQFZPGRWAIROSSY-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

4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877880
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene
CID 91877763
N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate?
The IUPAC name of methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate (CID 91877768) is methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate is COC(=O)c1cc(I)ccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate?
The InChIKey is QFZPGRWAIROSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO4S/c1-20-14(17)12-8-9(15)2-7-13(12)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3.
What are the key properties of methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate?
methyl 5-iodo-2-(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 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 91877768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).