2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid

C18H14O8S2 — CID 21236602

IUPAC2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid
SMILESO=C(O)c1ccc(SC(C(=O)O)C(Sc2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIInChI=1S/C18H14O8S2/c19-15(20)9-1-5-11(6-2-9)27-13(17(23)24)14(18(25)26)28-12-7-3-10(4-8-12)16(21)22/h1-8,13-14H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyDLFOHPVFHLDFFD-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.87
Rot. Bonds9

About 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid

2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid (PubChem CID 21236602) has the molecular formula C18H14O8S2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid
PubChem CID21236602
Molecular FormulaC18H14O8S2
Molecular Weight422.44 g/mol
Exact Mass422.01
IUPAC Name2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid
SMILESO=C(O)c1ccc(SC(C(=O)O)C(Sc2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIInChI=1S/C18H14O8S2/c19-15(20)9-1-5-11(6-2-9)27-13(17(23)24)14(18(25)26)28-12-7-3-10(4-8-12)16(21)22/h1-8,13-14H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyDLFOHPVFHLDFFD-UHFFFAOYSA-N
XLogP2.87
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-carboxy-3-methylbutyl)sulfanylbenzoic acid
CID 138533167
4-[carboxy(phenyl)methyl]sulfanylbenzoic acid
CID 2876441
4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754
terephthalic acid
CID 160582437
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
4-chlorosulfanylbenzoic acid
CID 22560980
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
ethene;terephthalic acid
CID 18755810
silver;terephthalic acid;zinc
CID 88512761
zinc;oxygen(2-);terephthalic acid
CID 68542267

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid?
The IUPAC name of 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid (CID 21236602) is 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid?
The canonical SMILES for 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid is O=C(O)c1ccc(SC(C(=O)O)C(Sc2ccc(C(=O)O)cc2)C(=O)O)cc1.
What is the InChIKey of 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid?
The InChIKey is DLFOHPVFHLDFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8S2/c19-15(20)9-1-5-11(6-2-9)27-13(17(23)24)14(18(25)26)28-12-7-3-10(4-8-12)16(21)22/h1-8,13-14H,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid?
2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid has a molecular weight of 422.44 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid is sourced from PubChem (CID 21236602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).