2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid

C14H10FIO2S — CID 91878000

IUPAC2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(I)c(F)c2)cc1
InChIInChI=1S/C14H10FIO2S/c15-12-8-11(5-6-13(12)16)19-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeySMIIXSABIOXXIY-UHFFFAOYSA-N
MW388.20 g/mol
LogP4.21
Rot. Bonds4

About 2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid

2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid (PubChem CID 91878000) has the molecular formula C14H10FIO2S and a molecular weight of 388.20 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
PubChem CID91878000
Molecular FormulaC14H10FIO2S
Molecular Weight388.20 g/mol
Exact Mass387.94
IUPAC Name2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(I)c(F)c2)cc1
InChIInChI=1S/C14H10FIO2S/c15-12-8-11(5-6-13(12)16)19-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeySMIIXSABIOXXIY-UHFFFAOYSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878695
2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
CID 91878424
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
2-[4-(4-bromo-3-chlorophenyl)sulfanylphenyl]acetic acid
CID 91877480
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid
CID 91878399
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 66340086
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid (CID 91878000) is 2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2ccc(I)c(F)c2)cc1.
What is the InChIKey of 2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid?
The InChIKey is SMIIXSABIOXXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FIO2S/c15-12-8-11(5-6-13(12)16)19-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18).
What are the key properties of 2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid?
2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid has a molecular weight of 388.20 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91878000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).