1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate

C22H18F8O4S2 — CID 11421642

IUPAC1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate
SMILESCCC(OC(=O)c1ccc(SSc2ccc(C(=O)OC(CC)C(F)(F)F)c(F)c2)cc1F)C(F)(F)F
InChIInChI=1S/C22H18F8O4S2/c1-3-17(21(25,26)27)33-19(31)13-7-5-11(9-15(13)23)35-36-12-6-8-14(16(24)10-12)20(32)34-18(4-2)22(28,29)30/h5-10,17-18H,3-4H2,1-2H3
InChIKeyKFTGYVDUJQKMDU-UHFFFAOYSA-N
MW562.50 g/mol
LogP7.76
Rot. Bonds9

About 1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate

1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate (PubChem CID 11421642) has the molecular formula C22H18F8O4S2 and a molecular weight of 562.50 g/mol. Its IUPAC name is 1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate.

Molecular Properties

Compound Name1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate
PubChem CID11421642
Molecular FormulaC22H18F8O4S2
Molecular Weight562.50 g/mol
Exact Mass562.05
IUPAC Name1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate
SMILESCCC(OC(=O)c1ccc(SSc2ccc(C(=O)OC(CC)C(F)(F)F)c(F)c2)cc1F)C(F)(F)F
InChIInChI=1S/C22H18F8O4S2/c1-3-17(21(25,26)27)33-19(31)13-7-5-11(9-15(13)23)35-36-12-6-8-14(16(24)10-12)20(32)34-18(4-2)22(28,29)30/h5-10,17-18H,3-4H2,1-2H3
InChIKeyKFTGYVDUJQKMDU-UHFFFAOYSA-N
XLogP7.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid
CID 11221543
(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 59036588
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate
CID 22848705
1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686504
2-(4-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64661191
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253
1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
CID 67815489
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride
CID 66935032
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate?
The IUPAC name of 1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate (CID 11421642) is 1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate.
What is the SMILES notation for 1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate?
The canonical SMILES for 1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate is CCC(OC(=O)c1ccc(SSc2ccc(C(=O)OC(CC)C(F)(F)F)c(F)c2)cc1F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate?
The InChIKey is KFTGYVDUJQKMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F8O4S2/c1-3-17(21(25,26)27)33-19(31)13-7-5-11(9-15(13)23)35-36-12-6-8-14(16(24)10-12)20(32)34-18(4-2)22(28,29)30/h5-10,17-18H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate?
1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate has a molecular weight of 562.50 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate is sourced from PubChem (CID 11421642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).