1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid

C28H20O10S — CID 69061581

IUPAC1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid
SMILESO=C(O)c1ccc(OSOc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H10O10S.C12H10/c17-13(18)9-3-1-7(5-11(9)15(21)22)25-27-26-8-2-4-10(14(19)20)12(6-8)16(23)24;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-10H
InChIKeySHTBTLXWBBREBN-UHFFFAOYSA-N
MW548.53 g/mol
LogP5.85
Rot. Bonds9

About 1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid

1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid (PubChem CID 69061581) has the molecular formula C28H20O10S and a molecular weight of 548.53 g/mol. Its IUPAC name is 1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid.

Molecular Properties

Compound Name1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid
PubChem CID69061581
Molecular FormulaC28H20O10S
Molecular Weight548.53 g/mol
Exact Mass548.08
IUPAC Name1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid
SMILESO=C(O)c1ccc(OSOc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H10O10S.C12H10/c17-13(18)9-3-1-7(5-11(9)15(21)22)25-27-26-8-2-4-10(14(19)20)12(6-8)16(23)24;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-10H
InChIKeySHTBTLXWBBREBN-UHFFFAOYSA-N
XLogP5.85
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
4-[3-(2-phenylethynyl)phenoxy]phthalic acid
CID 18624391
4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid
CID 23168447
5-methoxy-2-(4-phenylbenzoyl)benzoic acid
CID 69209013
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
4-benzoylperoxyphthalic acid
CID 174687736
4-boronooxyphthalic acid
CID 142763487
4-(hydroxymethoxy)phthalic acid
CID 59987177
4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
CID 18419929
ethane;4-phenylmethoxyphthalic acid
CID 90802135
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
CID 3107993

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid?
The IUPAC name of 1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid (CID 69061581) is 1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid.
What is the SMILES notation for 1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid?
The canonical SMILES for 1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid is O=C(O)c1ccc(OSOc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid?
The InChIKey is SHTBTLXWBBREBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O10S.C12H10/c17-13(18)9-3-1-7(5-11(9)15(21)22)25-27-26-8-2-4-10(14(19)20)12(6-8)16(23)24;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-10H.
What are the key properties of 1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid?
1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid has a molecular weight of 548.53 g/mol, XLogP of 5.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid is sourced from PubChem (CID 69061581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).