1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene

C57H88F2O11S4 — CID 160561813

IUPAC1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene
SMILESCC.CC.CC.CC.CC.CCS(=O)(=O)c1ccc(OC)cc1.CCS(=O)(=O)c1ccc(OC)cc1.COC.CS(C)(=O)=O.Cc1ccc(S(=O)(=O)c2ccc(C(C)(F)F)cc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C15H14F2O2S.C10H8.2C9H12O3S.C2H6O2S.C2H6O.5C2H6/c1-11-3-7-13(8-4-11)20(18,19)14-9-5-12(6-10-14)15(2,16)17;1-2-6-10-8-4-3-7-9(10)5-1;2*1-3-13(10,11)9-6-4-8(12-2)5-7-9;1-5(2,3)4;1-3-2;5*1-2/h3-10H,1-2H3;1-8H;2*4-7H,3H2,1-2H3;1-2H3;1-2H3;5*1-2H3
InChIKeyQZKJLDOULHCELB-UHFFFAOYSA-N
MW1115.58 g/mol
LogP14.81
Rot. Bonds9

About 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene

1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene (PubChem CID 160561813) has the molecular formula C57H88F2O11S4 and a molecular weight of 1115.58 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene
PubChem CID160561813
Molecular FormulaC57H88F2O11S4
Molecular Weight1115.58 g/mol
Exact Mass1114.52
IUPAC Name1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene
SMILESCC.CC.CC.CC.CC.CCS(=O)(=O)c1ccc(OC)cc1.CCS(=O)(=O)c1ccc(OC)cc1.COC.CS(C)(=O)=O.Cc1ccc(S(=O)(=O)c2ccc(C(C)(F)F)cc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C15H14F2O2S.C10H8.2C9H12O3S.C2H6O2S.C2H6O.5C2H6/c1-11-3-7-13(8-4-11)20(18,19)14-9-5-12(6-10-14)15(2,16)17;1-2-6-10-8-4-3-7-9(10)5-1;2*1-3-13(10,11)9-6-4-8(12-2)5-7-9;1-5(2,3)4;1-3-2;5*1-2/h3-10H,1-2H3;1-8H;2*4-7H,3H2,1-2H3;1-2H3;1-2H3;5*1-2H3
InChIKeyQZKJLDOULHCELB-UHFFFAOYSA-N
XLogP14.81
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.58
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-4-methylbenzene;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenyl]phenyl]sulfonyl-4-methylbenzene
CID 158604521
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyl-4-methylbenzene
CID 158493330
1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-4-methylbenzene;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158201079
1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)sulfonylbenzene
CID 157337856
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-2-phenylpropan-1-amine
CID 170274194
1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid
CID 90830034
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene?
The IUPAC name of 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene (CID 160561813) is 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene is CC.CC.CC.CC.CC.CCS(=O)(=O)c1ccc(OC)cc1.CCS(=O)(=O)c1ccc(OC)cc1.COC.CS(C)(=O)=O.Cc1ccc(S(=O)(=O)c2ccc(C(C)(F)F)cc2)cc1.c1ccc2ccccc2c1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene?
The InChIKey is QZKJLDOULHCELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O2S.C10H8.2C9H12O3S.C2H6O2S.C2H6O.5C2H6/c1-11-3-7-13(8-4-11)20(18,19)14-9-5-12(6-10-14)15(2,16)17;1-2-6-10-8-4-3-7-9(10)5-1;2*1-3-13(10,11)9-6-4-8(12-2)5-7-9;1-5(2,3)4;1-3-2;5*1-2/h3-10H,1-2H3;1-8H;2*4-7H,3H2,1-2H3;1-2H3;1-2H3;5*1-2H3.
What are the key properties of 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene?
1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene has a molecular weight of 1115.58 g/mol, XLogP of 14.81, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-4-methylbenzene;ethane;bis(1-ethylsulfonyl-4-methoxybenzene);methoxymethane;methylsulfonylmethane;naphthalene is sourced from PubChem (CID 160561813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).