[(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate

C27H29FO5S — CID 88510680

IUPAC[(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](F)[C@@H](COCc3ccccc3)[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C27H29FO5S/c1-20-12-14-23(15-13-20)34(29,30)33-27-25(19-32-17-22-10-6-3-7-11-22)24(26(27)28)18-31-16-21-8-4-2-5-9-21/h2-15,24-27H,16-19H2,1H3/t24-,25-,26+,27-/m0/s1
InChIKeyFHUYEXRZQWAZSF-NFGXINMFSA-N
MW484.59 g/mol
LogP5.09
Rot. Bonds11

About [(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate

[(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate (PubChem CID 88510680) has the molecular formula C27H29FO5S and a molecular weight of 484.59 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate
PubChem CID88510680
Molecular FormulaC27H29FO5S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name[(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](F)[C@@H](COCc3ccccc3)[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C27H29FO5S/c1-20-12-14-23(15-13-20)34(29,30)33-27-25(19-32-17-22-10-6-3-7-11-22)24(26(27)28)18-31-16-21-8-4-2-5-9-21/h2-15,24-27H,16-19H2,1H3/t24-,25-,26+,27-/m0/s1
InChIKeyFHUYEXRZQWAZSF-NFGXINMFSA-N
XLogP5.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate (CID 88510680) is [(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](F)[C@@H](COCc3ccccc3)[C@@H]2COCc2ccccc2)cc1.
What is the InChIKey of [(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate?
The InChIKey is FHUYEXRZQWAZSF-NFGXINMFSA-N. The full InChI is InChI=1S/C27H29FO5S/c1-20-12-14-23(15-13-20)34(29,30)33-27-25(19-32-17-22-10-6-3-7-11-22)24(26(27)28)18-31-16-21-8-4-2-5-9-21/h2-15,24-27H,16-19H2,1H3/t24-,25-,26+,27-/m0/s1.
What are the key properties of [(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate?
[(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate has a molecular weight of 484.59 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-2-fluoro-3,4-bis(phenylmethoxymethyl)cyclobutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88510680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).