[5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate

C20H22F2O5S — CID 163297798

IUPAC[5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate
SMILESCOc1ccc(S(=O)(=O)C(F)(F)CCCCOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22F2O5S/c1-15-5-7-16(8-6-15)19(23)27-14-4-3-13-20(21,22)28(24,25)18-11-9-17(26-2)10-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKeyRBFXAWUQQATUPL-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.40
Rot. Bonds9

About [5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate

[5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate (PubChem CID 163297798) has the molecular formula C20H22F2O5S and a molecular weight of 412.45 g/mol. Its IUPAC name is [5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate
PubChem CID163297798
Molecular FormulaC20H22F2O5S
Molecular Weight412.45 g/mol
Exact Mass412.12
IUPAC Name[5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate
SMILESCOc1ccc(S(=O)(=O)C(F)(F)CCCCOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22F2O5S/c1-15-5-7-16(8-6-15)19(23)27-14-4-3-13-20(21,22)28(24,25)18-11-9-17(26-2)10-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKeyRBFXAWUQQATUPL-UHFFFAOYSA-N
XLogP4.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phenyl 3-methylsulfonylbenzoate
CID 2668356
2-(Butylsulfonyl)-1-(phenoxymethyl)ethyl benzoate
CID 2896216
[2-(4-Methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 9100954
4-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzoic acid
CID 145991517
1-[4-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)sulfonylprop-1-enyl]phenyl]ethanone
CID 168271698
4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148997
S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate
CID 2744543
4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzoic acid
CID 145989696
(Z)-methyl 2-(5,5-difluoro-4-((4-methoxyphenyl)thio)pent-3-en-1-yl)benzoate
CID 162623294
(R)-methyl 2-(5,5-difluoro-3-((4-methoxyphenyl)thio)pent-4-en-1-yl)benzoate
CID 162623339
4-((4-Methoxyphenyl)sulfonyl)benzoic acid
CID 238610
4-(((4-Methoxyphenyl)sulfonyl)methyl)benzoic acid
CID 366571

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate?
The IUPAC name of [5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate (CID 163297798) is [5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate.
What is the SMILES notation for [5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate?
The canonical SMILES for [5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate is COc1ccc(S(=O)(=O)C(F)(F)CCCCOC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate?
The InChIKey is RBFXAWUQQATUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O5S/c1-15-5-7-16(8-6-15)19(23)27-14-4-3-13-20(21,22)28(24,25)18-11-9-17(26-2)10-12-18/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of [5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate?
[5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate has a molecular weight of 412.45 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-5-(4-methoxyphenyl)sulfonylpentyl] 4-methylbenzoate is sourced from PubChem (CID 163297798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).