5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid

C15H11IO4S — CID 91878004

IUPAC5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(I)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H11IO4S/c16-13-6-5-11(8-12(13)15(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeySKAUVUUOMAKQQC-UHFFFAOYSA-N
MW414.22 g/mol
LogP3.77
Rot. Bonds5

About 5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid

5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid (PubChem CID 91878004) has the molecular formula C15H11IO4S and a molecular weight of 414.22 g/mol. Its IUPAC name is 5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
PubChem CID91878004
Molecular FormulaC15H11IO4S
Molecular Weight414.22 g/mol
Exact Mass413.94
IUPAC Name5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(I)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H11IO4S/c16-13-6-5-11(8-12(13)15(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeySKAUVUUOMAKQQC-UHFFFAOYSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878695
2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
CID 91878000
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
CID 91878424
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
2-[4-(4-bromo-3-chlorophenyl)sulfanylphenyl]acetic acid
CID 91877480
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941

Frequently Asked Questions

What is the IUPAC name of 5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid?
The IUPAC name of 5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid (CID 91878004) is 5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid.
What is the SMILES notation for 5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid?
The canonical SMILES for 5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid is O=C(O)Cc1ccc(Sc2ccc(I)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid?
The InChIKey is SKAUVUUOMAKQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IO4S/c16-13-6-5-11(8-12(13)15(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20).
What are the key properties of 5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid?
5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid has a molecular weight of 414.22 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid is sourced from PubChem (CID 91878004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).