4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid

C18H14O8S2 — CID 21273771

IUPAC4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
SMILESO=C(O)c1ccc(SCCSc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C18H14O8S2/c19-15(20)11-3-1-9(7-13(11)17(23)24)27-5-6-28-10-2-4-12(16(21)22)14(8-10)18(25)26/h1-4,7-8H,5-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyNISGQJWEYNBUDZ-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.36
Rot. Bonds9

About 4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid

4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid (PubChem CID 21273771) has the molecular formula C18H14O8S2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
PubChem CID21273771
Molecular FormulaC18H14O8S2
Molecular Weight422.44 g/mol
Exact Mass422.01
IUPAC Name4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
SMILESO=C(O)c1ccc(SCCSc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C18H14O8S2/c19-15(20)11-3-1-9(7-13(11)17(23)24)27-5-6-28-10-2-4-12(16(21)22)14(8-10)18(25)26/h1-4,7-8H,5-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyNISGQJWEYNBUDZ-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
4-tert-butylsulfanylphthalic acid
CID 59058010
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 66126196
2-bromo-4-pentylsulfanylbenzoic acid
CID 107757912
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107282695
4-methylsulfanyl-2-propanoylbenzoic acid
CID 134649977
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid
CID 106721901

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid?
The IUPAC name of 4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid (CID 21273771) is 4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid.
What is the SMILES notation for 4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid?
The canonical SMILES for 4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid is O=C(O)c1ccc(SCCSc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid?
The InChIKey is NISGQJWEYNBUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8S2/c19-15(20)11-3-1-9(7-13(11)17(23)24)27-5-6-28-10-2-4-12(16(21)22)14(8-10)18(25)26/h1-4,7-8H,5-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid?
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid has a molecular weight of 422.44 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid is sourced from PubChem (CID 21273771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).