2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride

C26H19ClO3S2 — CID 161226077

IUPAC2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
SMILESO=C(Cl)c1ccccc1Sc1ccccc1.O=C(O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C13H9ClOS.C13H10O2S/c2*14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H;1-9H,(H,14,15)
InChIKeyUYDITAOFSVDCJT-UHFFFAOYSA-N
MW479.02 g/mol
LogP7.75
Rot. Bonds6

About 2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride

2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride (PubChem CID 161226077) has the molecular formula C26H19ClO3S2 and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride.

Molecular Properties

Compound Name2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
PubChem CID161226077
Molecular FormulaC26H19ClO3S2
Molecular Weight479.02 g/mol
Exact Mass478.05
IUPAC Name2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
SMILESO=C(Cl)c1ccccc1Sc1ccccc1.O=C(O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C13H9ClOS.C13H10O2S/c2*14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H;1-9H,(H,14,15)
InChIKeyUYDITAOFSVDCJT-UHFFFAOYSA-N
XLogP7.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid
CID 139086654
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
N,N-dimethyl-2-phenylsulfanylbenzamide
CID 21402688
2-(4-pentanoylphenyl)sulfanylbenzoic acid
CID 125468389
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779
(1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone
CID 71998661
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride?
The IUPAC name of 2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride (CID 161226077) is 2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride.
What is the SMILES notation for 2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride?
The canonical SMILES for 2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride is O=C(Cl)c1ccccc1Sc1ccccc1.O=C(O)c1ccccc1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride?
The InChIKey is UYDITAOFSVDCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClOS.C13H10O2S/c2*14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H;1-9H,(H,14,15).
What are the key properties of 2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride?
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride has a molecular weight of 479.02 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride is sourced from PubChem (CID 161226077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).