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

C14H10INO4S — CID 91879376

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

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

methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate (PubChem CID 91879376) has the molecular formula C14H10INO4S and a molecular weight of 415.21 g/mol. Its IUPAC name is methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
PubChem CID91879376
Molecular FormulaC14H10INO4S
Molecular Weight415.21 g/mol
Exact Mass414.94
IUPAC Namemethyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(I)c1
InChIInChI=1S/C14H10INO4S/c1-20-14(17)9-2-7-13(12(15)8-9)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3
InChIKeyNDCROWLSWSGCBD-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 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
CID 91877768
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate
CID 91879395
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91878620
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 55360007

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate?
The IUPAC name of methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate (CID 91879376) is methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate is COC(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(I)c1.
What is the InChIKey of methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate?
The InChIKey is NDCROWLSWSGCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO4S/c1-20-14(17)9-2-7-13(12(15)8-9)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3.
What are the key properties of methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate?
methyl 3-iodo-4-(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 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 91879376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).