4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid

C15H11IO4S — CID 91877880

IUPAC4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1cc(I)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H11IO4S/c1-20-15(19)12-8-10(16)4-7-13(12)21-11-5-2-9(3-6-11)14(17)18/h2-8H,1H3,(H,17,18)
InChIKeyWYISHRWTDGJJML-UHFFFAOYSA-N
MW414.22 g/mol
LogP3.93
Rot. Bonds4

About 4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid

4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid (PubChem CID 91877880) has the molecular formula C15H11IO4S and a molecular weight of 414.22 g/mol. Its IUPAC name is 4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
PubChem CID91877880
Molecular FormulaC15H11IO4S
Molecular Weight414.22 g/mol
Exact Mass413.94
IUPAC Name4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1cc(I)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H11IO4S/c1-20-15(19)12-8-10(16)4-7-13(12)21-11-5-2-9(3-6-11)14(17)18/h2-8H,1H3,(H,17,18)
InChIKeyWYISHRWTDGJJML-UHFFFAOYSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
CID 91877768
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
CID 91877878
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
2-(4-cyanophenyl)sulfanyl-5-iodobenzoic acid
CID 91877821
3-iodo-4-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91878620
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878266

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid (CID 91877880) is 4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid is COC(=O)c1cc(I)ccc1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid?
The InChIKey is WYISHRWTDGJJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IO4S/c1-20-15(19)12-8-10(16)4-7-13(12)21-11-5-2-9(3-6-11)14(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid?
4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid has a molecular weight of 414.22 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91877880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).