4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid

C16H12F2O2S — CID 164525993

IUPAC4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid
SMILESCCCc1ccc2c(sc3c(F)c(C(=O)O)ccc32)c1F
InChIInChI=1S/C16H12F2O2S/c1-2-3-8-4-5-9-10-6-7-11(16(19)20)13(18)15(10)21-14(9)12(8)17/h4-7H,2-3H2,1H3,(H,19,20)
InChIKeyDPEVFYYFBHMQCP-UHFFFAOYSA-N
MW306.33 g/mol
LogP4.98
Rot. Bonds3

About 4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid

4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid (PubChem CID 164525993) has the molecular formula C16H12F2O2S and a molecular weight of 306.33 g/mol. Its IUPAC name is 4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid
PubChem CID164525993
Molecular FormulaC16H12F2O2S
Molecular Weight306.33 g/mol
Exact Mass306.05
IUPAC Name4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid
SMILESCCCc1ccc2c(sc3c(F)c(C(=O)O)ccc32)c1F
InChIInChI=1S/C16H12F2O2S/c1-2-3-8-4-5-9-10-6-7-11(16(19)20)13(18)15(10)21-14(9)12(8)17/h4-7H,2-3H2,1H3,(H,19,20)
InChIKeyDPEVFYYFBHMQCP-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 19103630
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CID 12532264
5-hydroxy-2-propylbenzoic acid
CID 23105136
4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
CID 165441855
7-fluoro-3-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131145525
5-(2,4-difluorophenyl)-2-propylbenzoic acid
CID 130399404
2,3-difluoro-4-propylphenol
CID 14495704
2-hydroxy-4-propyl-3-sulfobenzoic acid
CID 151933574
2-propylthiophene-3-carboxylic acid
CID 131595068
4-propyl-3-undecylphthalic acid
CID 69473575
1-(2,3-difluoro-4-propylphenyl)-4-ethyl-2,3-difluorobenzene
CID 123581052

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid?
The IUPAC name of 4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid (CID 164525993) is 4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid.
What is the SMILES notation for 4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid?
The canonical SMILES for 4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid is CCCc1ccc2c(sc3c(F)c(C(=O)O)ccc32)c1F.
What is the InChIKey of 4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid?
The InChIKey is DPEVFYYFBHMQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O2S/c1-2-3-8-4-5-9-10-6-7-11(16(19)20)13(18)15(10)21-14(9)12(8)17/h4-7H,2-3H2,1H3,(H,19,20).
What are the key properties of 4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid?
4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid has a molecular weight of 306.33 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-7-propyldibenzothiophene-3-carboxylic acid is sourced from PubChem (CID 164525993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).