[(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate

C21H25F3O4S — CID 134954279

IUPAC[(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate
SMILESCOc1cccc([C@@H](CCCCCOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1
InChIInChI=1S/C21H25F3O4S/c1-16-10-12-19(13-11-16)29(25,26)28-14-5-3-4-9-20(21(22,23)24)17-7-6-8-18(15-17)27-2/h6-8,10-13,15,20H,3-5,9,14H2,1-2H3/t20-/m1/s1
InChIKeyIDAXHDPSPIYCBX-HXUWFJFHSA-N
MW430.49 g/mol
LogP5.62
Rot. Bonds10

About [(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate

[(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate (PubChem CID 134954279) has the molecular formula C21H25F3O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is [(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate
PubChem CID134954279
Molecular FormulaC21H25F3O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name[(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate
SMILESCOc1cccc([C@@H](CCCCCOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1
InChIInChI=1S/C21H25F3O4S/c1-16-10-12-19(13-11-16)29(25,26)28-14-5-3-4-9-20(21(22,23)24)17-7-6-8-18(15-17)27-2/h6-8,10-13,15,20H,3-5,9,14H2,1-2H3/t20-/m1/s1
InChIKeyIDAXHDPSPIYCBX-HXUWFJFHSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
4-[2-(3-Methoxy-phenyl)-vinyl]-benzenesulfonamide
CID 5472641
Rac-1,1,1-trifluoro-2-(4-(4-methoxyphenylsulfonyl)phenyl)propan-2-ol
CID 52946026
4-[2-(Fluoromethoxy)phenyl]benzenesulfonamide
CID 168291403
4'-Methoxybiphenyl-4-sulfonyl chloride
CID 2794750
3'-Methoxybiphenyl-4-sulfonyl chloride
CID 10826798
2-Methoxyphenyl 4-tert-butylbenzenesulfonate
CID 1732030
1-(Fluoromethoxy)-2-(4-methylsulfonylphenyl)benzene
CID 168276676
[(E)-3,4,4-trifluoro-1-hydroxy-1-(4-methoxyphenyl)but-2-en-2-yl] 4-methylbenzenesulfonate
CID 15261500
[2,2-Difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
CID 102261047
[2,2-Difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
CID 102261050
L 651142
CID 6438818

Frequently Asked Questions

What is the IUPAC name of [(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate?
The IUPAC name of [(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate (CID 134954279) is [(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate is COc1cccc([C@@H](CCCCCOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)c1.
What is the InChIKey of [(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate?
The InChIKey is IDAXHDPSPIYCBX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25F3O4S/c1-16-10-12-19(13-11-16)29(25,26)28-14-5-3-4-9-20(21(22,23)24)17-7-6-8-18(15-17)27-2/h6-8,10-13,15,20H,3-5,9,14H2,1-2H3/t20-/m1/s1.
What are the key properties of [(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate?
[(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate has a molecular weight of 430.49 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134954279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).