4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid

C28H18O11S — CID 67379167

IUPAC4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(S(=O)c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C28H18O11S/c29-25(30)21-11-5-17(13-23(21)27(33)34)38-15-1-7-19(8-2-15)40(37)20-9-3-16(4-10-20)39-18-6-12-22(26(31)32)24(14-18)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyKTYXZVPMKGZTLG-UHFFFAOYSA-N
MW562.51 g/mol
LogP5.23
Rot. Bonds10

About 4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid

4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid (PubChem CID 67379167) has the molecular formula C28H18O11S and a molecular weight of 562.51 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
PubChem CID67379167
Molecular FormulaC28H18O11S
Molecular Weight562.51 g/mol
Exact Mass562.06
IUPAC Name4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(S(=O)c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C28H18O11S/c29-25(30)21-11-5-17(13-23(21)27(33)34)38-15-1-7-19(8-2-15)40(37)20-9-3-16(4-10-20)39-18-6-12-22(26(31)32)24(14-18)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyKTYXZVPMKGZTLG-UHFFFAOYSA-N
XLogP5.23
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205
4-boronooxyphthalic acid
CID 142763487
4-[4-[1-[4-(3,4-dicarboxyphenoxy)phenyl]butyl]phenoxy]phthalic acid
CID 175284259
4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
CID 18419929
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
CID 70467908
4-[3-(2-phenylethynyl)phenoxy]phthalic acid
CID 18624391
4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
CID 67815012
5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid
CID 168918436
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid?
The IUPAC name of 4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid (CID 67379167) is 4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid?
The canonical SMILES for 4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid is O=C(O)c1ccc(Oc2ccc(S(=O)c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)cc2)cc1C(=O)O.
What is the InChIKey of 4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid?
The InChIKey is KTYXZVPMKGZTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O11S/c29-25(30)21-11-5-17(13-23(21)27(33)34)38-15-1-7-19(8-2-15)40(37)20-9-3-16(4-10-20)39-18-6-12-22(26(31)32)24(14-18)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid?
4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid has a molecular weight of 562.51 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid is sourced from PubChem (CID 67379167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).