[4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate

C26H23F5O4S — CID 54151489

IUPAC[4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate
SMILESO=S(=O)(OCC1CCC(c2ccc(-c3cc(F)c(OC(F)F)c(F)c3)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C26H23F5O4S/c27-22-12-18(10-11-21(22)19-13-23(28)25(24(29)14-19)35-26(30)31)17-8-6-16(7-9-17)15-34-36(32,33)20-4-2-1-3-5-20/h1-5,10-14,16-17,26H,6-9,15H2
InChIKeyOIBAOVMXRRJJDM-UHFFFAOYSA-N
MW526.52 g/mol
LogP7.05
Rot. Bonds8

About [4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate

[4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate (PubChem CID 54151489) has the molecular formula C26H23F5O4S and a molecular weight of 526.52 g/mol. Its IUPAC name is [4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate.

Molecular Properties

Compound Name[4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate
PubChem CID54151489
Molecular FormulaC26H23F5O4S
Molecular Weight526.52 g/mol
Exact Mass526.12
IUPAC Name[4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate
SMILESO=S(=O)(OCC1CCC(c2ccc(-c3cc(F)c(OC(F)F)c(F)c3)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C26H23F5O4S/c27-22-12-18(10-11-21(22)19-13-23(28)25(24(29)14-19)35-26(30)31)17-8-6-16(7-9-17)15-34-36(32,33)20-4-2-1-3-5-20/h1-5,10-14,16-17,26H,6-9,15H2
InChIKeyOIBAOVMXRRJJDM-UHFFFAOYSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 121300210
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CID 18344091
5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene
CID 130191421
1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene
CID 130191423
2-(difluoromethoxy)-1,3-difluoro-5-(4-fluorocyclohexyl)benzene
CID 18344234
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CID 20809063
1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293858
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one
CID 18787931
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene
CID 22080196
2-[[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59328902
2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate?
The IUPAC name of [4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate (CID 54151489) is [4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate.
What is the SMILES notation for [4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate?
The canonical SMILES for [4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate is O=S(=O)(OCC1CCC(c2ccc(-c3cc(F)c(OC(F)F)c(F)c3)c(F)c2)CC1)c1ccccc1.
What is the InChIKey of [4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate?
The InChIKey is OIBAOVMXRRJJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5O4S/c27-22-12-18(10-11-21(22)19-13-23(28)25(24(29)14-19)35-26(30)31)17-8-6-16(7-9-17)15-34-36(32,33)20-4-2-1-3-5-20/h1-5,10-14,16-17,26H,6-9,15H2.
What are the key properties of [4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate?
[4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate has a molecular weight of 526.52 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate is sourced from PubChem (CID 54151489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).