4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid

C27H27FO6S — CID 166627367

IUPAC4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid
SMILESCc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C27H27FO6S/c1-17-12-23(34-21-8-10-35(31,32)11-9-21)13-18(2)26(17)20-5-3-4-19(14-20)16-33-22-6-7-24(27(29)30)25(28)15-22/h3-7,12-15,21H,8-11,16H2,1-2H3,(H,29,30)
InChIKeyOLFCZVVFPNDHIW-UHFFFAOYSA-N
MW498.57 g/mol
LogP5.34
Rot. Bonds7

About 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid

4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid (PubChem CID 166627367) has the molecular formula C27H27FO6S and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid
PubChem CID166627367
Molecular FormulaC27H27FO6S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid
SMILESCc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C27H27FO6S/c1-17-12-23(34-21-8-10-35(31,32)11-9-21)13-18(2)26(17)20-5-3-4-19(14-20)16-33-22-6-7-24(27(29)30)25(28)15-22/h3-7,12-15,21H,8-11,16H2,1-2H3,(H,29,30)
InChIKeyOLFCZVVFPNDHIW-UHFFFAOYSA-N
XLogP5.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid (CID 166627367) is 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid is Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(C(=O)O)c(F)c2)c1.
What is the InChIKey of 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid?
The InChIKey is OLFCZVVFPNDHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO6S/c1-17-12-23(34-21-8-10-35(31,32)11-9-21)13-18(2)26(17)20-5-3-4-19(14-20)16-33-22-6-7-24(27(29)30)25(28)15-22/h3-7,12-15,21H,8-11,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid?
4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid has a molecular weight of 498.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 166627367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).