[(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate

C27H20BrFO4S — CID 175034627

IUPAC[(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate
SMILESCc1c(C(=O)O[C@@H]2S[C@H](Br)[C@@H](F)[C@@H]2OC(=O)c2ccc3ccccc3c2)ccc2ccccc12
InChIInChI=1S/C27H20BrFO4S/c1-15-20-9-5-4-7-17(20)12-13-21(15)26(31)33-27-23(22(29)24(28)34-27)32-25(30)19-11-10-16-6-2-3-8-18(16)14-19/h2-14,22-24,27H,1H3/t22-,23-,24-,27+/m0/s1
InChIKeyLMPQTHIKQUAJHZ-IPVQETTRSA-N
MW539.42 g/mol
LogP6.82
Rot. Bonds4

About [(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate

[(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate (PubChem CID 175034627) has the molecular formula C27H20BrFO4S and a molecular weight of 539.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate
PubChem CID175034627
Molecular FormulaC27H20BrFO4S
Molecular Weight539.42 g/mol
Exact Mass538.02
IUPAC Name[(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate
SMILESCc1c(C(=O)O[C@@H]2S[C@H](Br)[C@@H](F)[C@@H]2OC(=O)c2ccc3ccccc3c2)ccc2ccccc12
InChIInChI=1S/C27H20BrFO4S/c1-15-20-9-5-4-7-17(20)12-13-21(15)26(31)33-27-23(22(29)24(28)34-27)32-25(30)19-11-10-16-6-2-3-8-18(16)14-19/h2-14,22-24,27H,1H3/t22-,23-,24-,27+/m0/s1
InChIKeyLMPQTHIKQUAJHZ-IPVQETTRSA-N
XLogP6.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate?
The IUPAC name of [(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate (CID 175034627) is [(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate is Cc1c(C(=O)O[C@@H]2S[C@H](Br)[C@@H](F)[C@@H]2OC(=O)c2ccc3ccccc3c2)ccc2ccccc12.
What is the InChIKey of [(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate?
The InChIKey is LMPQTHIKQUAJHZ-IPVQETTRSA-N. The full InChI is InChI=1S/C27H20BrFO4S/c1-15-20-9-5-4-7-17(20)12-13-21(15)26(31)33-27-23(22(29)24(28)34-27)32-25(30)19-11-10-16-6-2-3-8-18(16)14-19/h2-14,22-24,27H,1H3/t22-,23-,24-,27+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate?
[(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate has a molecular weight of 539.42 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate is sourced from PubChem (CID 175034627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).