6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane

C38H50O4S — CID 143943957

IUPAC6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane
SMILESCC.CC.CC1=CC(c2ccc(OC(C)(C)C)cc2)=CC=C(Oc2ccc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1
InChIInChI=1S/C34H38O4S.2C2H6/c1-24-22-26(25-8-13-29(14-9-25)38-34(5,6)7)10-15-30(23-24)37-28-16-20-32(21-17-28)39(35,36)31-18-11-27(12-19-31)33(2,3)4;2*1-2/h8-22H,23H2,1-7H3;2*1-2H3
InChIKeyLKLNENMVPDPGBL-UHFFFAOYSA-N
MW602.88 g/mol
LogP10.74
Rot. Bonds6

About 6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane

6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane (PubChem CID 143943957) has the molecular formula C38H50O4S and a molecular weight of 602.88 g/mol. Its IUPAC name is 6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane.

Molecular Properties

Compound Name6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane
PubChem CID143943957
Molecular FormulaC38H50O4S
Molecular Weight602.88 g/mol
Exact Mass602.34
IUPAC Name6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane
SMILESCC.CC.CC1=CC(c2ccc(OC(C)(C)C)cc2)=CC=C(Oc2ccc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1
InChIInChI=1S/C34H38O4S.2C2H6/c1-24-22-26(25-8-13-29(14-9-25)38-34(5,6)7)10-15-30(23-24)37-28-16-20-32(21-17-28)39(35,36)31-18-11-27(12-19-31)33(2,3)4;2*1-2/h8-22H,23H2,1-7H3;2*1-2H3
InChIKeyLKLNENMVPDPGBL-UHFFFAOYSA-N
XLogP10.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.88
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane?
The IUPAC name of 6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane (CID 143943957) is 6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane.
What is the SMILES notation for 6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane?
The canonical SMILES for 6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane is CC.CC.CC1=CC(c2ccc(OC(C)(C)C)cc2)=CC=C(Oc2ccc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1.
What is the InChIKey of 6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane?
The InChIKey is LKLNENMVPDPGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O4S.2C2H6/c1-24-22-26(25-8-13-29(14-9-25)38-34(5,6)7)10-15-30(23-24)37-28-16-20-32(21-17-28)39(35,36)31-18-11-27(12-19-31)33(2,3)4;2*1-2/h8-22H,23H2,1-7H3;2*1-2H3.
What are the key properties of 6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane?
6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane has a molecular weight of 602.88 g/mol, XLogP of 10.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-tert-butylphenyl)sulfonylphenoxy]-1-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohepta-1,3,5-triene;ethane is sourced from PubChem (CID 143943957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).