2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid

C18H14O6S — CID 139637817

IUPAC2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
SMILESCC(=O)c1cc(Sc2ccc(C(=O)O)c(C(C)=O)c2)ccc1C(=O)O
InChIInChI=1S/C18H14O6S/c1-9(19)15-7-11(3-5-13(15)17(21)22)25-12-4-6-14(18(23)24)16(8-12)10(2)20/h3-8H,1-2H3,(H,21,22)(H,23,24)
InChIKeyVWXHXQQDUMIZJU-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.64
Rot. Bonds6

About 2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid

2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid (PubChem CID 139637817) has the molecular formula C18H14O6S and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
PubChem CID139637817
Molecular FormulaC18H14O6S
Molecular Weight358.37 g/mol
Exact Mass358.05
IUPAC Name2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
SMILESCC(=O)c1cc(Sc2ccc(C(=O)O)c(C(C)=O)c2)ccc1C(=O)O
InChIInChI=1S/C18H14O6S/c1-9(19)15-7-11(3-5-13(15)17(21)22)25-12-4-6-14(18(23)24)16(8-12)10(2)20/h3-8H,1-2H3,(H,21,22)(H,23,24)
InChIKeyVWXHXQQDUMIZJU-UHFFFAOYSA-N
XLogP3.64
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
1-(2-bromo-4-phenylsulfanylphenyl)ethanone
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2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
4-tert-butylsulfanylphthalic acid
CID 59058010
2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 141253974
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone
CID 113423339

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid (CID 139637817) is 2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid is CC(=O)c1cc(Sc2ccc(C(=O)O)c(C(C)=O)c2)ccc1C(=O)O.
What is the InChIKey of 2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid?
The InChIKey is VWXHXQQDUMIZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6S/c1-9(19)15-7-11(3-5-13(15)17(21)22)25-12-4-6-14(18(23)24)16(8-12)10(2)20/h3-8H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid?
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid has a molecular weight of 358.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 139637817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).