[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate

C28H29F3O9S — CID 69431140

IUPAC[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1S[C@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H29F3O9S/c1-15(32)36-14-23-24(37-16(2)33)25(38-17(3)34)26(39-18(4)35)27(41-23)40-22-8-6-5-7-20(22)13-19-9-11-21(12-10-19)28(29,30)31/h5-12,23-27H,13-14H2,1-4H3/t23-,24+,25-,26+,27-/m0/s1
InChIKeyLIODRTVYJYTLHG-HYFAGJRRSA-N
MW598.59 g/mol
LogP4.47
Rot. Bonds9

About [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate

[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate (PubChem CID 69431140) has the molecular formula C28H29F3O9S and a molecular weight of 598.59 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate
PubChem CID69431140
Molecular FormulaC28H29F3O9S
Molecular Weight598.59 g/mol
Exact Mass598.15
IUPAC Name[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1S[C@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H29F3O9S/c1-15(32)36-14-23-24(37-16(2)33)25(38-17(3)34)26(39-18(4)35)27(41-23)40-22-8-6-5-7-20(22)13-19-9-11-21(12-10-19)28(29,30)31/h5-12,23-27H,13-14H2,1-4H3/t23-,24+,25-,26+,27-/m0/s1
InChIKeyLIODRTVYJYTLHG-HYFAGJRRSA-N
XLogP4.47
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate (CID 69431140) is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate is CC(=O)OC[C@@H]1S[C@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate?
The InChIKey is LIODRTVYJYTLHG-HYFAGJRRSA-N. The full InChI is InChI=1S/C28H29F3O9S/c1-15(32)36-14-23-24(37-16(2)33)25(38-17(3)34)26(39-18(4)35)27(41-23)40-22-8-6-5-7-20(22)13-19-9-11-21(12-10-19)28(29,30)31/h5-12,23-27H,13-14H2,1-4H3/t23-,24+,25-,26+,27-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate?
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate has a molecular weight of 598.59 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate is sourced from PubChem (CID 69431140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).