3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid

C29H23FO5S2 — CID 11570092

IUPAC3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(S(=O)(=O)c2ccc(-c3cccc4c3oc3ccccc34)cc2)ccc1F)C(=O)O
InChIInChI=1S/C29H23FO5S2/c1-18(29(31)32)16-36-17-20-15-22(13-14-26(20)30)37(33,34)21-11-9-19(10-12-21)23-6-4-7-25-24-5-2-3-8-27(24)35-28(23)25/h2-15,18H,16-17H2,1H3,(H,31,32)
InChIKeyGWDBVPOUCUMKPT-UHFFFAOYSA-N
MW534.63 g/mol
LogP7.18
Rot. Bonds8

About 3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid

3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid (PubChem CID 11570092) has the molecular formula C29H23FO5S2 and a molecular weight of 534.63 g/mol. Its IUPAC name is 3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
PubChem CID11570092
Molecular FormulaC29H23FO5S2
Molecular Weight534.63 g/mol
Exact Mass534.10
IUPAC Name3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(S(=O)(=O)c2ccc(-c3cccc4c3oc3ccccc34)cc2)ccc1F)C(=O)O
InChIInChI=1S/C29H23FO5S2/c1-18(29(31)32)16-36-17-20-15-22(13-14-26(20)30)37(33,34)21-11-9-19(10-12-21)23-6-4-7-25-24-5-2-3-8-27(24)35-28(23)25/h2-15,18H,16-17H2,1H3,(H,31,32)
InChIKeyGWDBVPOUCUMKPT-UHFFFAOYSA-N
XLogP7.18
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11712517
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 68818054
3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11713318
2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 11453801
3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11678464
4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68820742
(2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 59696205
4-[4-[1-(4-phenylphenyl)ethyl]phenyl]dibenzofuran
CID 174178014
2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid
CID 150516724
4-[4-(4-ethylnaphthalen-1-yl)phenyl]dibenzofuran
CID 129199601
4-[4-[4-(4-propan-2-ylphenyl)phenyl]phenyl]dibenzofuran
CID 67963999
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid (CID 11570092) is 3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1cc(S(=O)(=O)c2ccc(-c3cccc4c3oc3ccccc34)cc2)ccc1F)C(=O)O.
What is the InChIKey of 3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is GWDBVPOUCUMKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FO5S2/c1-18(29(31)32)16-36-17-20-15-22(13-14-26(20)30)37(33,34)21-11-9-19(10-12-21)23-6-4-7-25-24-5-2-3-8-27(24)35-28(23)25/h2-15,18H,16-17H2,1H3,(H,31,32).
What are the key properties of 3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 534.63 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 11570092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).