[10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate

C26H20F2O4S — CID 139894910

IUPAC[10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate
SMILESCC(F)C(=O)Oc1c2ccccc2c(OC(=O)C(C)F)c2cc(Sc3ccccc3)ccc12
InChIInChI=1S/C26H20F2O4S/c1-15(27)25(29)31-23-19-10-6-7-11-20(19)24(32-26(30)16(2)28)22-14-18(12-13-21(22)23)33-17-8-4-3-5-9-17/h3-16H,1-2H3
InChIKeyHGTOUMCYJCBVSW-UHFFFAOYSA-N
MW466.51 g/mol
LogP6.67
Rot. Bonds6

About [10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate

[10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate (PubChem CID 139894910) has the molecular formula C26H20F2O4S and a molecular weight of 466.51 g/mol. Its IUPAC name is [10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate.

Molecular Properties

Compound Name[10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate
PubChem CID139894910
Molecular FormulaC26H20F2O4S
Molecular Weight466.51 g/mol
Exact Mass466.11
IUPAC Name[10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate
SMILESCC(F)C(=O)Oc1c2ccccc2c(OC(=O)C(C)F)c2cc(Sc3ccccc3)ccc12
InChIInChI=1S/C26H20F2O4S/c1-15(27)25(29)31-23-19-10-6-7-11-20(19)24(32-26(30)16(2)28)22-14-18(12-13-21(22)23)33-17-8-4-3-5-9-17/h3-16H,1-2H3
InChIKeyHGTOUMCYJCBVSW-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(10-Acetyloxy-3-ethylanthracen-9-yl) acetate
CID 297357
1-Naphthalenol, 4-methoxy-2,3-diphenyl-, 1-acetate
CID 188486
1,4-Dimethoxy-2-(2-methylphenyl)sulfanyl-3-[2-(trifluoromethyl)phenyl]naphthalene
CID 168345806
2,3-Di-(trifluoromethyl)-5,12-diacetoxynaphthacene
CID 11049111
[12-Acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate
CID 23042758
[2-[7-(Trifluoromethyl)naphthalen-2-yl]naphthalen-1-yl] 2-methylpropanoate
CID 53651397
2-[2-Methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 59007655
[4-[2-(3-Fluorophenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate
CID 67602624
[4-[2-(4-Fluorophenyl)naphthalen-1-yl]oxyphenyl] propanoate
CID 67602844
[5-Acetyloxy-2,6-bis(2-fluoro-4-octylphenyl)naphthalen-1-yl] acetate
CID 89118061
[5-Acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate
CID 89118062
[5-Acetyloxy-2,6-bis(2-fluoro-5-octylphenyl)naphthalen-1-yl] acetate
CID 89118063

Frequently Asked Questions

What is the IUPAC name of [10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate?
The IUPAC name of [10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate (CID 139894910) is [10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate.
What is the SMILES notation for [10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate?
The canonical SMILES for [10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate is CC(F)C(=O)Oc1c2ccccc2c(OC(=O)C(C)F)c2cc(Sc3ccccc3)ccc12.
What is the InChIKey of [10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate?
The InChIKey is HGTOUMCYJCBVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2O4S/c1-15(27)25(29)31-23-19-10-6-7-11-20(19)24(32-26(30)16(2)28)22-14-18(12-13-21(22)23)33-17-8-4-3-5-9-17/h3-16H,1-2H3.
What are the key properties of [10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate?
[10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate has a molecular weight of 466.51 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-fluoropropanoyloxy)-3-phenylsulfanylanthracen-9-yl] 2-fluoropropanoate is sourced from PubChem (CID 139894910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).