1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol

C58H78Br2N2O9S3 — CID 157215805

IUPAC1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol
SMILESCC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O.CS(=O)(=O)c1ccc(CBr)c(CBr)c1.Cc1ccc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)cc1OC(C)(C)C
InChIInChI=1S/C25H35NO3S.C24H33NO4S.C9H10Br2O2S/c1-18-8-9-19(14-23(18)29-24(2,3)4)12-13-25(5,6)26-16-20-10-11-22(30(7,27)28)15-21(20)17-26;1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25;1-14(12,13)9-3-2-7(5-10)8(4-9)6-11/h8-11,14-15H,12-13,16-17H2,1-7H3;7-10,13-14,26H,11-12,15-16H2,1-6H3;2-4H,5-6H2,1H3
InChIKeyASKCAAKGLAKHLL-UHFFFAOYSA-N
MW1203.28 g/mol
LogP12.88
Rot. Bonds15

About 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol

1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol (PubChem CID 157215805) has the molecular formula C58H78Br2N2O9S3 and a molecular weight of 1203.28 g/mol. Its IUPAC name is 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol.

Molecular Properties

Compound Name1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol
PubChem CID157215805
Molecular FormulaC58H78Br2N2O9S3
Molecular Weight1203.28 g/mol
Exact Mass1200.32
IUPAC Name1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol
SMILESCC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O.CS(=O)(=O)c1ccc(CBr)c(CBr)c1.Cc1ccc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)cc1OC(C)(C)C
InChIInChI=1S/C25H35NO3S.C24H33NO4S.C9H10Br2O2S/c1-18-8-9-19(14-23(18)29-24(2,3)4)12-13-25(5,6)26-16-20-10-11-22(30(7,27)28)15-21(20)17-26;1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25;1-14(12,13)9-3-2-7(5-10)8(4-9)6-11/h8-11,14-15H,12-13,16-17H2,1-7H3;7-10,13-14,26H,11-12,15-16H2,1-6H3;2-4H,5-6H2,1H3
InChIKeyASKCAAKGLAKHLL-UHFFFAOYSA-N
XLogP12.88
TPSA147.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.28
LogP ≤ 512.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol?
The IUPAC name of 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol (CID 157215805) is 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol.
What is the SMILES notation for 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol?
The canonical SMILES for 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol is CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O.CS(=O)(=O)c1ccc(CBr)c(CBr)c1.Cc1ccc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)cc1OC(C)(C)C.
What is the InChIKey of 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol?
The InChIKey is ASKCAAKGLAKHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S.C24H33NO4S.C9H10Br2O2S/c1-18-8-9-19(14-23(18)29-24(2,3)4)12-13-25(5,6)26-16-20-10-11-22(30(7,27)28)15-21(20)17-26;1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25;1-14(12,13)9-3-2-7(5-10)8(4-9)6-11/h8-11,14-15H,12-13,16-17H2,1-7H3;7-10,13-14,26H,11-12,15-16H2,1-6H3;2-4H,5-6H2,1H3.
What are the key properties of 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol?
1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol has a molecular weight of 1203.28 g/mol, XLogP of 12.88, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(bromomethyl)-4-methylsulfonylbenzene;2-[2-methyl-4-[4-methyl-3-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol is sourced from PubChem (CID 157215805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).