2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid

C42H31IO15S4 — CID 158363019

IUPAC2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid
SMILESO=C(O)c1ccc(I)cc1.O=C(O)c1ccc(Sc2ccccc2C(=O)O)cc1.O=C(O)c1ccc2sc3ccccc3c(=O)c2c1.O=C(O)c1ccccc1S.O=S(=O)(O)O
InChIInChI=1S/C14H10O4S.C14H8O3S.C7H5IO2.C7H6O2S.H2O4S/c15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18;15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13;8-6-3-1-5(2-4-6)7(9)10;8-7(9)5-3-1-2-4-6(5)10;1-5(2,3)4/h1-8H,(H,15,16)(H,17,18);1-7H,(H,16,17);1-4H,(H,9,10);1-4,10H,(H,8,9);(H2,1,2,3,4)
InChIKeyCIGMEJKNPPLZMW-UHFFFAOYSA-N
MW1030.87 g/mol
LogP9.36
Rot. Bonds7

About 2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid

2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid (PubChem CID 158363019) has the molecular formula C42H31IO15S4 and a molecular weight of 1030.87 g/mol. Its IUPAC name is 2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid.

Molecular Properties

Compound Name2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid
PubChem CID158363019
Molecular FormulaC42H31IO15S4
Molecular Weight1030.87 g/mol
Exact Mass1029.96
IUPAC Name2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid
SMILESO=C(O)c1ccc(I)cc1.O=C(O)c1ccc(Sc2ccccc2C(=O)O)cc1.O=C(O)c1ccc2sc3ccccc3c(=O)c2c1.O=C(O)c1ccccc1S.O=S(=O)(O)O
InChIInChI=1S/C14H10O4S.C14H8O3S.C7H5IO2.C7H6O2S.H2O4S/c15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18;15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13;8-6-3-1-5(2-4-6)7(9)10;8-7(9)5-3-1-2-4-6(5)10;1-5(2,3)4/h1-8H,(H,15,16)(H,17,18);1-7H,(H,16,17);1-4H,(H,9,10);1-4,10H,(H,8,9);(H2,1,2,3,4)
InChIKeyCIGMEJKNPPLZMW-UHFFFAOYSA-N
XLogP9.36
TPSA278.17 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001030.87
LogP ≤ 59.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-phenylsulfanylthioxanthen-9-one
CID 66915289
3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride
CID 159488526
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91877871
zinc 3-phenylsulfanyl-4-sulfanylbenzoic acid
CID 22351973
2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid
CID 167554745
(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium
CID 87202897
2-sulfanylbenzoic acid
CID 5443
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid
CID 123636368
2-(N-hydroxy-C-methylcarbonimidoyl)thioxanthen-9-one
CID 170993623

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid?
The IUPAC name of 2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid (CID 158363019) is 2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid.
What is the SMILES notation for 2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid?
The canonical SMILES for 2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid is O=C(O)c1ccc(I)cc1.O=C(O)c1ccc(Sc2ccccc2C(=O)O)cc1.O=C(O)c1ccc2sc3ccccc3c(=O)c2c1.O=C(O)c1ccccc1S.O=S(=O)(O)O.
What is the InChIKey of 2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid?
The InChIKey is CIGMEJKNPPLZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S.C14H8O3S.C7H5IO2.C7H6O2S.H2O4S/c15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18;15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13;8-6-3-1-5(2-4-6)7(9)10;8-7(9)5-3-1-2-4-6(5)10;1-5(2,3)4/h1-8H,(H,15,16)(H,17,18);1-7H,(H,16,17);1-4H,(H,9,10);1-4,10H,(H,8,9);(H2,1,2,3,4).
What are the key properties of 2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid?
2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid has a molecular weight of 1030.87 g/mol, XLogP of 9.36, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid is sourced from PubChem (CID 158363019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).