[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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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).