4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid

C16H11NO4S — CID 91878665

IUPAC4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
SMILESN#Cc1cc(CC(=O)O)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H11NO4S/c17-9-12-7-10(8-15(18)19)1-6-14(12)22-13-4-2-11(3-5-13)16(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyASMUYBUOZXXUOL-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.03
Rot. Bonds5

About 4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid

4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid (PubChem CID 91878665) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
PubChem CID91878665
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
SMILESN#Cc1cc(CC(=O)O)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H11NO4S/c17-9-12-7-10(8-15(18)19)1-6-14(12)22-13-4-2-11(3-5-13)16(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyASMUYBUOZXXUOL-UHFFFAOYSA-N
XLogP3.03
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
CID 91877878
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid
CID 91878399
2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
CID 91878424
methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
CID 91879425
5-(aminomethyl)-2-phenylsulfanylbenzonitrile
CID 114063913
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878415

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid (CID 91878665) is 4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid is N#Cc1cc(CC(=O)O)ccc1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid?
The InChIKey is ASMUYBUOZXXUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c17-9-12-7-10(8-15(18)19)1-6-14(12)22-13-4-2-11(3-5-13)16(20)21/h1-7H,8H2,(H,18,19)(H,20,21).
What are the key properties of 4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid?
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid has a molecular weight of 313.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid is sourced from PubChem (CID 91878665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).