2-(4-pentanoylphenyl)sulfanylbenzoic acid

C18H18O3S — CID 125468389

IUPAC2-(4-pentanoylphenyl)sulfanylbenzoic acid
SMILESCCCCC(=O)c1ccc(Sc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H18O3S/c1-2-3-7-16(19)13-9-11-14(12-10-13)22-17-8-5-4-6-15(17)18(20)21/h4-6,8-12H,2-3,7H2,1H3,(H,20,21)
InChIKeyPXVAXIZUIOVDGK-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.91
Rot. Bonds7

About 2-(4-pentanoylphenyl)sulfanylbenzoic acid

2-(4-pentanoylphenyl)sulfanylbenzoic acid (PubChem CID 125468389) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(4-pentanoylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(4-pentanoylphenyl)sulfanylbenzoic acid
PubChem CID125468389
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name2-(4-pentanoylphenyl)sulfanylbenzoic acid
SMILESCCCCC(=O)c1ccc(Sc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H18O3S/c1-2-3-7-16(19)13-9-11-14(12-10-13)22-17-8-5-4-6-15(17)18(20)21/h4-6,8-12H,2-3,7H2,1H3,(H,20,21)
InChIKeyPXVAXIZUIOVDGK-UHFFFAOYSA-N
XLogP4.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891
ethane;1-phenylpentan-1-one
CID 143728184
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
1-phenylheptadecan-1-one
CID 577626
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
decane;phthalic acid
CID 158763790
2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid
CID 139086654
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentanoylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(4-pentanoylphenyl)sulfanylbenzoic acid (CID 125468389) is 2-(4-pentanoylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(4-pentanoylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(4-pentanoylphenyl)sulfanylbenzoic acid is CCCCC(=O)c1ccc(Sc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-pentanoylphenyl)sulfanylbenzoic acid?
The InChIKey is PXVAXIZUIOVDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-2-3-7-16(19)13-9-11-14(12-10-13)22-17-8-5-4-6-15(17)18(20)21/h4-6,8-12H,2-3,7H2,1H3,(H,20,21).
What are the key properties of 2-(4-pentanoylphenyl)sulfanylbenzoic acid?
2-(4-pentanoylphenyl)sulfanylbenzoic acid has a molecular weight of 314.41 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentanoylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 125468389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).