[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate

C23H22F2O5S2 — CID 87799088

IUPAC[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C23H22F2O5S2/c1-16-3-7-22(8-4-16)32(28,29)30-12-11-23(18-13-19(24)15-20(25)14-18)17-5-9-21(10-6-17)31(2,26)27/h3-10,13-15,23H,11-12H2,1-2H3
InChIKeyUKWGVBNHDFBPEM-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.60
Rot. Bonds8

About [3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate

[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate (PubChem CID 87799088) has the molecular formula C23H22F2O5S2 and a molecular weight of 480.55 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate
PubChem CID87799088
Molecular FormulaC23H22F2O5S2
Molecular Weight480.55 g/mol
Exact Mass480.09
IUPAC Name[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C23H22F2O5S2/c1-16-3-7-22(8-4-16)32(28,29)30-12-11-23(18-13-19(24)15-20(25)14-18)17-5-9-21(10-6-17)31(2,26)27/h3-10,13-15,23H,11-12H2,1-2H3
InChIKeyUKWGVBNHDFBPEM-UHFFFAOYSA-N
XLogP4.60
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.60
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-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate (CID 87799088) is [3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of [3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate?
The InChIKey is UKWGVBNHDFBPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O5S2/c1-16-3-7-22(8-4-16)32(28,29)30-12-11-23(18-13-19(24)15-20(25)14-18)17-5-9-21(10-6-17)31(2,26)27/h3-10,13-15,23H,11-12H2,1-2H3.
What are the key properties of [3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate?
[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate has a molecular weight of 480.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87799088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).