(3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol

C22H20F2O5S — CID 10274545

IUPAC(3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol
SMILESCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(C(O)c2cc(F)cc(F)c2)cc1OC
InChIInChI=1S/C22H20F2O5S/c1-28-20-11-18(13-4-6-17(7-5-13)30(3,26)27)19(12-21(20)29-2)22(25)14-8-15(23)10-16(24)9-14/h4-12,22,25H,1-3H3
InChIKeyAGUFMRBMPCCPHQ-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.13
Rot. Bonds6

About (3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol

(3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol (PubChem CID 10274545) has the molecular formula C22H20F2O5S and a molecular weight of 434.46 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol
PubChem CID10274545
Molecular FormulaC22H20F2O5S
Molecular Weight434.46 g/mol
Exact Mass434.10
IUPAC Name(3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol
SMILESCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(C(O)c2cc(F)cc(F)c2)cc1OC
InChIInChI=1S/C22H20F2O5S/c1-28-20-11-18(13-4-6-17(7-5-13)30(3,26)27)19(12-21(20)29-2)22(25)14-8-15(23)10-16(24)9-14/h4-12,22,25H,1-3H3
InChIKeyAGUFMRBMPCCPHQ-UHFFFAOYSA-N
XLogP4.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol?
The IUPAC name of (3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol (CID 10274545) is (3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol.
What is the SMILES notation for (3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol?
The canonical SMILES for (3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol is COc1cc(-c2ccc(S(C)(=O)=O)cc2)c(C(O)c2cc(F)cc(F)c2)cc1OC.
What is the InChIKey of (3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol?
The InChIKey is AGUFMRBMPCCPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O5S/c1-28-20-11-18(13-4-6-17(7-5-13)30(3,26)27)19(12-21(20)29-2)22(25)14-8-15(23)10-16(24)9-14/h4-12,22,25H,1-3H3.
What are the key properties of (3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol?
(3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol has a molecular weight of 434.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[4,5-dimethoxy-2-(4-methylsulfonylphenyl)phenyl]methanol is sourced from PubChem (CID 10274545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).