[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate

C18H19F3O6S2 — CID 14795357

IUPAC[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccccc2C(F)(F)F)SC[C@H]1OC(C)=O
InChIInChI=1S/C18H19F3O6S2/c1-9(22)25-13-8-28-17(16(27-11(3)24)15(13)26-10(2)23)29-14-7-5-4-6-12(14)18(19,20)21/h4-7,13,15-17H,8H2,1-3H3/t13-,15+,16-,17+/m1/s1
InChIKeyBDDRORLPYFEXGP-XBVQOTNRSA-N
MW452.47 g/mol
LogP3.67
Rot. Bonds5

About [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate (PubChem CID 14795357) has the molecular formula C18H19F3O6S2 and a molecular weight of 452.47 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate
PubChem CID14795357
Molecular FormulaC18H19F3O6S2
Molecular Weight452.47 g/mol
Exact Mass452.06
IUPAC Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccccc2C(F)(F)F)SC[C@H]1OC(C)=O
InChIInChI=1S/C18H19F3O6S2/c1-9(22)25-13-8-28-17(16(27-11(3)24)15(13)26-10(2)23)29-14-7-5-4-6-12(14)18(19,20)21/h4-7,13,15-17H,8H2,1-3H3/t13-,15+,16-,17+/m1/s1
InChIKeyBDDRORLPYFEXGP-XBVQOTNRSA-N
XLogP3.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate (CID 14795357) is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccccc2C(F)(F)F)SC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate?
The InChIKey is BDDRORLPYFEXGP-XBVQOTNRSA-N. The full InChI is InChI=1S/C18H19F3O6S2/c1-9(22)25-13-8-28-17(16(27-11(3)24)15(13)26-10(2)23)29-14-7-5-4-6-12(14)18(19,20)21/h4-7,13,15-17H,8H2,1-3H3/t13-,15+,16-,17+/m1/s1.
What are the key properties of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate?
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate has a molecular weight of 452.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate is sourced from PubChem (CID 14795357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).