[3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate

C22H19FO4S — CID 135027234

IUPAC[3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate
SMILESCOc1cccc([S@@](=O)c2ccc(C)cc2)c1-c1c(F)cccc1OC(C)=O
InChIInChI=1S/C22H19FO4S/c1-14-10-12-16(13-11-14)28(25)20-9-5-7-18(26-3)22(20)21-17(23)6-4-8-19(21)27-15(2)24/h4-13H,1-3H3/t28-/m0/s1
InChIKeyXZZCEKITCSDCEI-NDEPHWFRSA-N
MW398.46 g/mol
LogP4.90
Rot. Bonds5

About [3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate

[3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate (PubChem CID 135027234) has the molecular formula C22H19FO4S and a molecular weight of 398.46 g/mol. Its IUPAC name is [3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate
PubChem CID135027234
Molecular FormulaC22H19FO4S
Molecular Weight398.46 g/mol
Exact Mass398.10
IUPAC Name[3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate
SMILESCOc1cccc([S@@](=O)c2ccc(C)cc2)c1-c1c(F)cccc1OC(C)=O
InChIInChI=1S/C22H19FO4S/c1-14-10-12-16(13-11-14)28(25)20-9-5-7-18(26-3)22(20)21-17(23)6-4-8-19(21)27-15(2)24/h4-13H,1-3H3/t28-/m0/s1
InChIKeyXZZCEKITCSDCEI-NDEPHWFRSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate
CID 11362161
[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylhex-1-en-2-yl]phenyl] acetate
CID 11178403
7-Benzylsulfonyl-3,4-dimethylchromen-2-one
CID 11843158
4''-Methanesulfonyl-2-phenoxy-biphenyl
CID 15871999
[4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylbut-1-enyl]phenyl] acetate
CID 11293070
tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate
CID 71602250
6-Methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one
CID 2134380
[4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylnon-1-enyl]phenyl] acetate
CID 76334476
3-(4-Tert-butylphenyl)sulfonyl-6,8-difluorochromen-2-one
CID 7246280
3-(Benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one
CID 132542986
[2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate
CID 134950904
2-(2-fluorophenyl)-1-methoxy-3-[(S)-(4-methylphenyl)sulfinyl]benzene
CID 135027066

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate?
The IUPAC name of [3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate (CID 135027234) is [3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate.
What is the SMILES notation for [3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate?
The canonical SMILES for [3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate is COc1cccc([S@@](=O)c2ccc(C)cc2)c1-c1c(F)cccc1OC(C)=O.
What is the InChIKey of [3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate?
The InChIKey is XZZCEKITCSDCEI-NDEPHWFRSA-N. The full InChI is InChI=1S/C22H19FO4S/c1-14-10-12-16(13-11-14)28(25)20-9-5-7-18(26-3)22(20)21-17(23)6-4-8-19(21)27-15(2)24/h4-13H,1-3H3/t28-/m0/s1.
What are the key properties of [3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate?
[3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate has a molecular weight of 398.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]phenyl] acetate is sourced from PubChem (CID 135027234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).