3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid

C14H11IO3S — CID 91878620

IUPAC3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid
SMILESCOc1ccc(Sc2ccc(C(=O)O)cc2I)cc1
InChIInChI=1S/C14H11IO3S/c1-18-10-3-5-11(6-4-10)19-13-7-2-9(14(16)17)8-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyICXZGVRBOARVMC-UHFFFAOYSA-N
MW386.21 g/mol
LogP4.15
Rot. Bonds4

About 3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid

3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid (PubChem CID 91878620) has the molecular formula C14H11IO3S and a molecular weight of 386.21 g/mol. Its IUPAC name is 3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid
PubChem CID91878620
Molecular FormulaC14H11IO3S
Molecular Weight386.21 g/mol
Exact Mass385.95
IUPAC Name3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid
SMILESCOc1ccc(Sc2ccc(C(=O)O)cc2I)cc1
InChIInChI=1S/C14H11IO3S/c1-18-10-3-5-11(6-4-10)19-13-7-2-9(14(16)17)8-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyICXZGVRBOARVMC-UHFFFAOYSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
3-iodo-4-(4-methoxyphenyl)sulfanylaniline
CID 66093804
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376
4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877880
3-(4-methoxyphenyl)sulfanylthiophene-2-carboxylic acid
CID 14154221
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
CID 91879277

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid (CID 91878620) is 3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid is COc1ccc(Sc2ccc(C(=O)O)cc2I)cc1.
What is the InChIKey of 3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid?
The InChIKey is ICXZGVRBOARVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IO3S/c1-18-10-3-5-11(6-4-10)19-13-7-2-9(14(16)17)8-12(13)15/h2-8H,1H3,(H,16,17).
What are the key properties of 3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid?
3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid has a molecular weight of 386.21 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).