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

C19H18F6O6S2 — CID 14795361

IUPAC[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)SC[C@H]1OC(C)=O
InChIInChI=1S/C19H18F6O6S2/c1-8(26)29-14-7-32-17(16(31-10(3)28)15(14)30-9(2)27)33-13-5-11(18(20,21)22)4-12(6-13)19(23,24)25/h4-6,14-17H,7H2,1-3H3/t14-,15+,16-,17+/m1/s1
InChIKeyCFNXREPFRIXMRV-TWMKSMIVSA-N
MW520.47 g/mol
LogP4.68
Rot. Bonds5

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

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate (PubChem CID 14795361) has the molecular formula C19H18F6O6S2 and a molecular weight of 520.47 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate
PubChem CID14795361
Molecular FormulaC19H18F6O6S2
Molecular Weight520.47 g/mol
Exact Mass520.04
IUPAC Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)SC[C@H]1OC(C)=O
InChIInChI=1S/C19H18F6O6S2/c1-8(26)29-14-7-32-17(16(31-10(3)28)15(14)30-9(2)27)33-13-5-11(18(20,21)22)4-12(6-13)19(23,24)25/h4-6,14-17H,7H2,1-3H3/t14-,15+,16-,17+/m1/s1
InChIKeyCFNXREPFRIXMRV-TWMKSMIVSA-N
XLogP4.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 54.68
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-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate (CID 14795361) is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)SC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate?
The InChIKey is CFNXREPFRIXMRV-TWMKSMIVSA-N. The full InChI is InChI=1S/C19H18F6O6S2/c1-8(26)29-14-7-32-17(16(31-10(3)28)15(14)30-9(2)27)33-13-5-11(18(20,21)22)4-12(6-13)19(23,24)25/h4-6,14-17H,7H2,1-3H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate?
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate has a molecular weight of 520.47 g/mol, XLogP of 4.68, 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-[3,5-bis(trifluoromethyl)phenyl]sulfanylthian-3-yl] acetate is sourced from PubChem (CID 14795361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).