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

C15H11FO4S — CID 13490404

IUPAC4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)Cc1ccc(C(=O)O)cc1Sc1ccc(F)cc1
InChIInChI=1S/C15H11FO4S/c16-11-3-5-12(6-4-11)21-13-7-10(15(19)20)2-1-9(13)8-14(17)18/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyIZCCNAYIYRKIII-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.30
Rot. Bonds5

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

4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid (PubChem CID 13490404) has the molecular formula C15H11FO4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid
PubChem CID13490404
Molecular FormulaC15H11FO4S
Molecular Weight306.31 g/mol
Exact Mass306.04
IUPAC Name4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)Cc1ccc(C(=O)O)cc1Sc1ccc(F)cc1
InChIInChI=1S/C15H11FO4S/c16-11-3-5-12(6-4-11)21-13-7-10(15(19)20)2-1-9(13)8-14(17)18/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyIZCCNAYIYRKIII-UHFFFAOYSA-N
XLogP3.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid (CID 13490404) is 4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid is O=C(O)Cc1ccc(C(=O)O)cc1Sc1ccc(F)cc1.
What is the InChIKey of 4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is IZCCNAYIYRKIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO4S/c16-11-3-5-12(6-4-11)21-13-7-10(15(19)20)2-1-9(13)8-14(17)18/h1-7H,8H2,(H,17,18)(H,19,20).
What are the key properties of 4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid?
4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid has a molecular weight of 306.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)-3-(4-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 13490404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).