N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane

C47H63F4NO12S4 — CID 159892604

IUPACN,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane
SMILESCCN(CC)CC.CS(=O)(=O)OC1CCC(Oc2c(F)cc(-c3ccc(S(C)(=O)=O)cc3)cc2F)CC1.CS(=O)(=O)c1ccc(-c2cc(F)c(OC3CCC(O)CC3)c(F)c2)cc1.CS(C)(=O)=O
InChIInChI=1S/C20H22F2O6S2.C19H20F2O4S.C6H15N.C2H6O2S/c1-29(23,24)17-9-3-13(4-10-17)14-11-18(21)20(19(22)12-14)27-15-5-7-16(8-6-15)28-30(2,25)26;1-26(23,24)16-8-2-12(3-9-16)13-10-17(20)19(18(21)11-13)25-15-6-4-14(22)5-7-15;1-4-7(5-2)6-3;1-5(2,3)4/h3-4,9-12,15-16H,5-8H2,1-2H3;2-3,8-11,14-15,22H,4-7H2,1H3;4-6H2,1-3H3;1-2H3
InChIKeyNUYIMJIAZYFRFY-UHFFFAOYSA-N
MW1038.28 g/mol
LogP8.43
Rot. Bonds13

About N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane

N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane (PubChem CID 159892604) has the molecular formula C47H63F4NO12S4 and a molecular weight of 1038.28 g/mol. Its IUPAC name is N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane.

Molecular Properties

Compound NameN,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane
PubChem CID159892604
Molecular FormulaC47H63F4NO12S4
Molecular Weight1038.28 g/mol
Exact Mass1037.32
IUPAC NameN,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane
SMILESCCN(CC)CC.CS(=O)(=O)OC1CCC(Oc2c(F)cc(-c3ccc(S(C)(=O)=O)cc3)cc2F)CC1.CS(=O)(=O)c1ccc(-c2cc(F)c(OC3CCC(O)CC3)c(F)c2)cc1.CS(C)(=O)=O
InChIInChI=1S/C20H22F2O6S2.C19H20F2O4S.C6H15N.C2H6O2S/c1-29(23,24)17-9-3-13(4-10-17)14-11-18(21)20(19(22)12-14)27-15-5-7-16(8-6-15)28-30(2,25)26;1-26(23,24)16-8-2-12(3-9-16)13-10-17(20)19(18(21)11-13)25-15-6-4-14(22)5-7-15;1-4-7(5-2)6-3;1-5(2,3)4/h3-4,9-12,15-16H,5-8H2,1-2H3;2-3,8-11,14-15,22H,4-7H2,1H3;4-6H2,1-3H3;1-2H3
InChIKeyNUYIMJIAZYFRFY-UHFFFAOYSA-N
XLogP8.43
TPSA187.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.28
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane?
The IUPAC name of N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane (CID 159892604) is N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane.
What is the SMILES notation for N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane?
The canonical SMILES for N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane is CCN(CC)CC.CS(=O)(=O)OC1CCC(Oc2c(F)cc(-c3ccc(S(C)(=O)=O)cc3)cc2F)CC1.CS(=O)(=O)c1ccc(-c2cc(F)c(OC3CCC(O)CC3)c(F)c2)cc1.CS(C)(=O)=O.
What is the InChIKey of N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane?
The InChIKey is NUYIMJIAZYFRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O6S2.C19H20F2O4S.C6H15N.C2H6O2S/c1-29(23,24)17-9-3-13(4-10-17)14-11-18(21)20(19(22)12-14)27-15-5-7-16(8-6-15)28-30(2,25)26;1-26(23,24)16-8-2-12(3-9-16)13-10-17(20)19(18(21)11-13)25-15-6-4-14(22)5-7-15;1-4-7(5-2)6-3;1-5(2,3)4/h3-4,9-12,15-16H,5-8H2,1-2H3;2-3,8-11,14-15,22H,4-7H2,1H3;4-6H2,1-3H3;1-2H3.
What are the key properties of N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane?
N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane has a molecular weight of 1038.28 g/mol, XLogP of 8.43, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexan-1-ol;[4-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]cyclohexyl] methanesulfonate;methylsulfonylmethane is sourced from PubChem (CID 159892604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).