2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol

C25H23ClF2O5S2 — CID 25263469

IUPAC2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol
SMILESO=S(=O)(CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1O
InChIInChI=1S/C25H23ClF2O5S2/c26-18-5-8-20(9-6-18)35(32,33)25(21-15-19(27)7-10-22(21)28)13-11-17(12-14-25)16-34(30,31)24-4-2-1-3-23(24)29/h1-10,15,17,29H,11-14,16H2
InChIKeyIACJSTAPBNKIAR-UHFFFAOYSA-N
MW541.04 g/mol
LogP5.66
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol

2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol (PubChem CID 25263469) has the molecular formula C25H23ClF2O5S2 and a molecular weight of 541.04 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol
PubChem CID25263469
Molecular FormulaC25H23ClF2O5S2
Molecular Weight541.04 g/mol
Exact Mass540.06
IUPAC Name2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol
SMILESO=S(=O)(CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1O
InChIInChI=1S/C25H23ClF2O5S2/c26-18-5-8-20(9-6-18)35(32,33)25(21-15-19(27)7-10-22(21)28)13-11-17(12-14-25)16-34(30,31)24-4-2-1-3-23(24)29/h1-10,15,17,29H,11-14,16H2
InChIKeyIACJSTAPBNKIAR-UHFFFAOYSA-N
XLogP5.66
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol?
The IUPAC name of 2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol (CID 25263469) is 2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol?
The canonical SMILES for 2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol is O=S(=O)(CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol?
The InChIKey is IACJSTAPBNKIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2O5S2/c26-18-5-8-20(9-6-18)35(32,33)25(21-15-19(27)7-10-22(21)28)13-11-17(12-14-25)16-34(30,31)24-4-2-1-3-23(24)29/h1-10,15,17,29H,11-14,16H2.
What are the key properties of 2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol?
2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol has a molecular weight of 541.04 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol is sourced from PubChem (CID 25263469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).