4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid

C16H13FO4S — CID 91878772

IUPAC4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C16H13FO4S/c1-2-21-16(20)13-8-7-12(9-14(13)17)22-11-5-3-10(4-6-11)15(18)19/h3-9H,2H2,1H3,(H,18,19)
InChIKeyCIZFHTCXHPWSRK-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.85
Rot. Bonds5

About 4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid

4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid (PubChem CID 91878772) has the molecular formula C16H13FO4S and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
PubChem CID91878772
Molecular FormulaC16H13FO4S
Molecular Weight320.34 g/mol
Exact Mass320.05
IUPAC Name4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C16H13FO4S/c1-2-21-16(20)13-8-7-12(9-14(13)17)22-11-5-3-10(4-6-11)15(18)19/h3-9H,2H2,1H3,(H,18,19)
InChIKeyCIZFHTCXHPWSRK-UHFFFAOYSA-N
XLogP3.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878776
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
CID 91879296
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 63423696
4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878266
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate
CID 91878079

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid (CID 91878772) is 4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid is CCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is CIZFHTCXHPWSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4S/c1-2-21-16(20)13-8-7-12(9-14(13)17)22-11-5-3-10(4-6-11)15(18)19/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of 4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid?
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid has a molecular weight of 320.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).