3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride

C48H41Cl3O14S5 — CID 159488526

IUPAC3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride
SMILESO=C(Cl)CCc1ccc2sc3ccccc3c(=O)c2c1.O=C(O)CCc1ccc2sc3ccccc3c(=O)c2c1.O=C(O)CCc1ccccc1.O=C(O)c1ccccc1S.O=S(=O)(O)O.O=S(Cl)Cl
InChIInChI=1S/C16H11ClO2S.C16H12O3S.C9H10O2.C7H6O2S.Cl2OS.H2O4S/c2*17-15(18)8-6-10-5-7-14-12(9-10)16(19)11-3-1-2-4-13(11)20-14;10-9(11)7-6-8-4-2-1-3-5-8;8-7(9)5-3-1-2-4-6(5)10;1-4(2)3;1-5(2,3)4/h1-5,7,9H,6,8H2;1-5,7,9H,6,8H2,(H,17,18);1-5H,6-7H2,(H,10,11);1-4,10H,(H,8,9);;(H2,1,2,3,4)
InChIKeyAVCVHSKHWDSCTF-UHFFFAOYSA-N
MW1108.54 g/mol
LogP11.31
Rot. Bonds10

About 3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride

3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride (PubChem CID 159488526) has the molecular formula C48H41Cl3O14S5 and a molecular weight of 1108.54 g/mol. Its IUPAC name is 3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride.

Molecular Properties

Compound Name3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride
PubChem CID159488526
Molecular FormulaC48H41Cl3O14S5
Molecular Weight1108.54 g/mol
Exact Mass1106.02
IUPAC Name3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride
SMILESO=C(Cl)CCc1ccc2sc3ccccc3c(=O)c2c1.O=C(O)CCc1ccc2sc3ccccc3c(=O)c2c1.O=C(O)CCc1ccccc1.O=C(O)c1ccccc1S.O=S(=O)(O)O.O=S(Cl)Cl
InChIInChI=1S/C16H11ClO2S.C16H12O3S.C9H10O2.C7H6O2S.Cl2OS.H2O4S/c2*17-15(18)8-6-10-5-7-14-12(9-10)16(19)11-3-1-2-4-13(11)20-14;10-9(11)7-6-8-4-2-1-3-5-8;8-7(9)5-3-1-2-4-6(5)10;1-4(2)3;1-5(2,3)4/h1-5,7,9H,6,8H2;1-5,7,9H,6,8H2,(H,17,18);1-5H,6-7H2,(H,10,11);1-4,10H,(H,8,9);;(H2,1,2,3,4)
InChIKeyAVCVHSKHWDSCTF-UHFFFAOYSA-N
XLogP11.31
TPSA254.78 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.54
LogP ≤ 511.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride
CID 159375897
2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid
CID 158363019
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
ethane;3-phenylpropanoyl chloride
CID 90742356
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
2-sulfanylbenzoic acid
CID 5443
lanthanum;3-phenylpropanoic acid
CID 174887955
4-(4-bromophenyl)butanoic acid;4-dibenzothiophen-3-ylbutanamide
CID 143819511
9-oxothioxanthene-1,2-dicarboxylic acid
CID 19982995
4-phenylbutanoyl chloride
CID 11789865
trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 70864897

Frequently Asked Questions

What is the IUPAC name of 3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride?
The IUPAC name of 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) is 3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride.
What is the SMILES notation for 3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride?
The canonical SMILES for 3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride is O=C(Cl)CCc1ccc2sc3ccccc3c(=O)c2c1.O=C(O)CCc1ccc2sc3ccccc3c(=O)c2c1.O=C(O)CCc1ccccc1.O=C(O)c1ccccc1S.O=S(=O)(O)O.O=S(Cl)Cl.
What is the InChIKey of 3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride?
The InChIKey is AVCVHSKHWDSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO2S.C16H12O3S.C9H10O2.C7H6O2S.Cl2OS.H2O4S/c2*17-15(18)8-6-10-5-7-14-12(9-10)16(19)11-3-1-2-4-13(11)20-14;10-9(11)7-6-8-4-2-1-3-5-8;8-7(9)5-3-1-2-4-6(5)10;1-4(2)3;1-5(2,3)4/h1-5,7,9H,6,8H2;1-5,7,9H,6,8H2,(H,17,18);1-5H,6-7H2,(H,10,11);1-4,10H,(H,8,9);;(H2,1,2,3,4).
What are the key properties of 3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride?
3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride has a molecular weight of 1108.54 g/mol, XLogP of 11.31, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-oxothioxanthen-2-yl)propanoic acid;3-(9-oxothioxanthen-2-yl)propanoyl chloride;3-phenylpropanoic acid;2-sulfanylbenzoic acid;sulfuric acid;thionyl dichloride is sourced from PubChem (CID 159488526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).