2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid

C17H15FO4S — CID 91879296

IUPAC2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(CC(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H15FO4S/c1-2-22-17(21)11-3-6-13(7-4-11)23-14-8-5-12(9-16(19)20)15(18)10-14/h3-8,10H,2,9H2,1H3,(H,19,20)
InChIKeyZTNVNIMFCGQUQD-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.78
Rot. Bonds6

About 2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid

2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid (PubChem CID 91879296) has the molecular formula C17H15FO4S and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
PubChem CID91879296
Molecular FormulaC17H15FO4S
Molecular Weight334.37 g/mol
Exact Mass334.07
IUPAC Name2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(CC(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H15FO4S/c1-2-22-17(21)11-3-6-13(7-4-11)23-14-8-5-12(9-16(19)20)15(18)10-14/h3-8,10H,2,9H2,1H3,(H,19,20)
InChIKeyZTNVNIMFCGQUQD-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate
CID 91878121
2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879286
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
ethyl 4-(3-amino-4-methoxyphenyl)sulfanylbenzoate
CID 91879059
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084
2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
CID 91879277

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid (CID 91879296) is 2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid is CCOC(=O)c1ccc(Sc2ccc(CC(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid?
The InChIKey is ZTNVNIMFCGQUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO4S/c1-2-22-17(21)11-3-6-13(7-4-11)23-14-8-5-12(9-16(19)20)15(18)10-14/h3-8,10H,2,9H2,1H3,(H,19,20).
What are the key properties of 2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid?
2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid has a molecular weight of 334.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid is sourced from PubChem (CID 91879296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).