[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate

C21H25FO5S — CID 90147589

IUPAC[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccccc2F)[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H25FO5S/c1-15-8-10-16(11-9-15)28(23,24)26-13-12-18(17-6-4-5-7-19(17)22)20-14-25-21(2,3)27-20/h4-11,18,20H,12-14H2,1-3H3/t18?,20-/m0/s1
InChIKeyPJYHTPPKPXYZGD-IJHRGXPZSA-N
MW408.49 g/mol
LogP4.16
Rot. Bonds7

About [3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate

[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate (PubChem CID 90147589) has the molecular formula C21H25FO5S and a molecular weight of 408.49 g/mol. Its IUPAC name is [3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate
PubChem CID90147589
Molecular FormulaC21H25FO5S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccccc2F)[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H25FO5S/c1-15-8-10-16(11-9-15)28(23,24)26-13-12-18(17-6-4-5-7-19(17)22)20-14-25-21(2,3)27-20/h4-11,18,20H,12-14H2,1-3H3/t18?,20-/m0/s1
InChIKeyPJYHTPPKPXYZGD-IJHRGXPZSA-N
XLogP4.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.16
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 [3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate (CID 90147589) is [3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(c2ccccc2F)[C@@H]2COC(C)(C)O2)cc1.
What is the InChIKey of [3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate?
The InChIKey is PJYHTPPKPXYZGD-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H25FO5S/c1-15-8-10-16(11-9-15)28(23,24)26-13-12-18(17-6-4-5-7-19(17)22)20-14-25-21(2,3)27-20/h4-11,18,20H,12-14H2,1-3H3/t18?,20-/m0/s1.
What are the key properties of [3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate?
[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate has a molecular weight of 408.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90147589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).