[7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate

C27H29ClF2O4S — CID 166445020

IUPAC[7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)CC(CCCOc2ccc(Cl)c(C)c2)c2ccccc2)cc1
InChIInChI=1S/C27H29ClF2O4S/c1-20-10-13-25(14-11-20)35(31,32)34-19-27(29,30)18-23(22-7-4-3-5-8-22)9-6-16-33-24-12-15-26(28)21(2)17-24/h3-5,7-8,10-15,17,23H,6,9,16,18-19H2,1-2H3
InChIKeyFVRYCUDLEMPJSF-UHFFFAOYSA-N
MW523.04 g/mol
LogP7.33
Rot. Bonds12

About [7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate

[7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate (PubChem CID 166445020) has the molecular formula C27H29ClF2O4S and a molecular weight of 523.04 g/mol. Its IUPAC name is [7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate
PubChem CID166445020
Molecular FormulaC27H29ClF2O4S
Molecular Weight523.04 g/mol
Exact Mass522.14
IUPAC Name[7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)CC(CCCOc2ccc(Cl)c(C)c2)c2ccccc2)cc1
InChIInChI=1S/C27H29ClF2O4S/c1-20-10-13-25(14-11-20)35(31,32)34-19-27(29,30)18-23(22-7-4-3-5-8-22)9-6-16-33-24-12-15-26(28)21(2)17-24/h3-5,7-8,10-15,17,23H,6,9,16,18-19H2,1-2H3
InChIKeyFVRYCUDLEMPJSF-UHFFFAOYSA-N
XLogP7.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 57.33
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

1,3-Dichloro-5-[2-(4-ethylsulfonylphenyl)ethoxy]-2-[2-(trifluoromethoxy)phenyl]benzene
CID 162675227
Flufenprox
CID 86103
[(6R)-7,7,7-trifluoro-6-(3-methoxyphenyl)heptyl] 4-methylbenzenesulfonate
CID 134954279
1-Chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene
CID 14517028
[2-(4-Chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate
CID 19700286
3-(3-Methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 57304562
2'-(Benzyloxy)-5'-chloro-4-(ethanesulfonyl)-2-fluoro-1,1'-biphenyl
CID 67280332
(S)-flufenprox
CID 67945263
(+/-)-[5-Fluoro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599116
(+/-)-[6-Fluoro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599286
Toluene-4-sulfonic acid 8-(2-chloro-phenyl)-6-fluoro-chroman-2-ylmethyl ester
CID 86609109
(R)-(8-(2,6-dichlorophenyl)-6-fluoro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 86609115

Frequently Asked Questions

What is the IUPAC name of [7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate?
The IUPAC name of [7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate (CID 166445020) is [7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)(F)CC(CCCOc2ccc(Cl)c(C)c2)c2ccccc2)cc1.
What is the InChIKey of [7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate?
The InChIKey is FVRYCUDLEMPJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2O4S/c1-20-10-13-25(14-11-20)35(31,32)34-19-27(29,30)18-23(22-7-4-3-5-8-22)9-6-16-33-24-12-15-26(28)21(2)17-24/h3-5,7-8,10-15,17,23H,6,9,16,18-19H2,1-2H3.
What are the key properties of [7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate?
[7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate has a molecular weight of 523.04 g/mol, XLogP of 7.33, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 166445020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).