[1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate

C26H23F5O4S — CID 23364768

IUPAC[1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate
SMILESO=S(=O)(OCC1(c2ccc(-c3cc(F)c(OC(F)F)c(F)c3)c(F)c2)CCCCC1)c1ccccc1
InChIInChI=1S/C26H23F5O4S/c27-21-15-18(9-10-20(21)17-13-22(28)24(23(29)14-17)35-25(30)31)26(11-5-2-6-12-26)16-34-36(32,33)19-7-3-1-4-8-19/h1,3-4,7-10,13-15,25H,2,5-6,11-12,16H2
InChIKeyXVPWUMMVVONSPD-UHFFFAOYSA-N
MW526.52 g/mol
LogP6.98
Rot. Bonds8

About [1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate

[1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate (PubChem CID 23364768) has the molecular formula C26H23F5O4S and a molecular weight of 526.52 g/mol. Its IUPAC name is [1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate.

Molecular Properties

Compound Name[1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate
PubChem CID23364768
Molecular FormulaC26H23F5O4S
Molecular Weight526.52 g/mol
Exact Mass526.12
IUPAC Name[1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate
SMILESO=S(=O)(OCC1(c2ccc(-c3cc(F)c(OC(F)F)c(F)c3)c(F)c2)CCCCC1)c1ccccc1
InChIInChI=1S/C26H23F5O4S/c27-21-15-18(9-10-20(21)17-13-22(28)24(23(29)14-17)35-25(30)31)26(11-5-2-6-12-26)16-34-36(32,33)19-7-3-1-4-8-19/h1,3-4,7-10,13-15,25H,2,5-6,11-12,16H2
InChIKeyXVPWUMMVVONSPD-UHFFFAOYSA-N
XLogP6.98
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 ≤ 56.98
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

US9771320, Example 127
CID 118220718
US9771320, Example 91
CID 118220829
[4-[4-(3-Methoxyphenyl)phenyl]phenyl] trifluoromethanesulfonate
CID 153580872
4-Methylbenzenesulfonic acid (Z)-1-(trifluoromethyl)-2-(4-methoxyphenyl)-2-phenylethenyl ester
CID 101450005
[(4-Methoxyphenyl)-(2,3,5,6-tetrafluoro-4-trifluoromethylphenyl)]-iodonium toluene-4-sulfonate
CID 129827538
[(Z)-3,3-difluoro-3-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
CID 132564559
[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
CID 134951417
[(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate
CID 135053911
[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)-1-phenylprop-1-en-2-yl] 4-methylbenzenesulfonate
CID 135055710
[4-[(Z)-2-fluoro-5-(4-methoxyphenyl)-3,3-dimethylpent-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 166440351
[4-(4-Methoxyphenyl)phenyl] 4-methylbenzenesulfonate
CID 11210425
2-Fluoro[1,1'-biphenyl]-4-yl 4-methoxybenzenesulfonate
CID 2767822

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate?
The IUPAC name of [1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate (CID 23364768) is [1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate.
What is the SMILES notation for [1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate?
The canonical SMILES for [1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate is O=S(=O)(OCC1(c2ccc(-c3cc(F)c(OC(F)F)c(F)c3)c(F)c2)CCCCC1)c1ccccc1.
What is the InChIKey of [1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate?
The InChIKey is XVPWUMMVVONSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5O4S/c27-21-15-18(9-10-20(21)17-13-22(28)24(23(29)14-17)35-25(30)31)26(11-5-2-6-12-26)16-34-36(32,33)19-7-3-1-4-8-19/h1,3-4,7-10,13-15,25H,2,5-6,11-12,16H2.
What are the key properties of [1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate?
[1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate has a molecular weight of 526.52 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate is sourced from PubChem (CID 23364768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).