3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid

C56H34O20S — CID 141418230

IUPAC3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(-c3ccc(Oc4cccc(C(=O)O)c4C(=O)O)cc3Sc3cc(Oc4cccc(C(=O)O)c4C(=O)O)ccc3-c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C56H34O20S/c57-49(58)37-21-17-31(23-41(37)53(65)66)73-29-11-7-27(8-12-29)35-19-15-33(75-43-5-1-3-39(51(61)62)47(43)55(69)70)25-45(35)77-46-26-34(76-44-6-2-4-40(52(63)64)48(44)56(71)72)16-20-36(46)28-9-13-30(14-10-28)74-32-18-22-38(50(59)60)42(24-32)54(67)68/h1-26H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyZPRVXLRVBMWUCN-UHFFFAOYSA-N
MW1058.93 g/mol
LogP11.93
Rot. Bonds20

About 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid

3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid (PubChem CID 141418230) has the molecular formula C56H34O20S and a molecular weight of 1058.93 g/mol. Its IUPAC name is 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid.

Molecular Properties

Compound Name3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid
PubChem CID141418230
Molecular FormulaC56H34O20S
Molecular Weight1058.93 g/mol
Exact Mass1058.14
IUPAC Name3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(-c3ccc(Oc4cccc(C(=O)O)c4C(=O)O)cc3Sc3cc(Oc4cccc(C(=O)O)c4C(=O)O)ccc3-c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C56H34O20S/c57-49(58)37-21-17-31(23-41(37)53(65)66)73-29-11-7-27(8-12-29)35-19-15-33(75-43-5-1-3-39(51(61)62)47(43)55(69)70)25-45(35)77-46-26-34(76-44-6-2-4-40(52(63)64)48(44)56(71)72)16-20-36(46)28-9-13-30(14-10-28)74-32-18-22-38(50(59)60)42(24-32)54(67)68/h1-26H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyZPRVXLRVBMWUCN-UHFFFAOYSA-N
XLogP11.93
TPSA335.32 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001058.93
LogP ≤ 511.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid?
The IUPAC name of 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid (CID 141418230) is 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid.
What is the SMILES notation for 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid?
The canonical SMILES for 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid is O=C(O)c1ccc(Oc2ccc(-c3ccc(Oc4cccc(C(=O)O)c4C(=O)O)cc3Sc3cc(Oc4cccc(C(=O)O)c4C(=O)O)ccc3-c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)cc2)cc1C(=O)O.
What is the InChIKey of 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid?
The InChIKey is ZPRVXLRVBMWUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34O20S/c57-49(58)37-21-17-31(23-41(37)53(65)66)73-29-11-7-27(8-12-29)35-19-15-33(75-43-5-1-3-39(51(61)62)47(43)55(69)70)25-45(35)77-46-26-34(76-44-6-2-4-40(52(63)64)48(44)56(71)72)16-20-36(46)28-9-13-30(14-10-28)74-32-18-22-38(50(59)60)42(24-32)54(67)68/h1-26H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72).
What are the key properties of 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid?
3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid has a molecular weight of 1058.93 g/mol, XLogP of 11.93, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(2,3-dicarboxyphenoxy)-2-[4-(3,4-dicarboxyphenoxy)phenyl]phenyl]sulfanyl-4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid is sourced from PubChem (CID 141418230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).