tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate)

C133H228Cl2FN2O17S6-3 — CID 158703161

IUPACtris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate)
SMILESCC(C)(C)S(=O)(=O)CC1CCCCC1.CC(C)(C)S(=O)(=O)CC1CCCCC1.CC(C)(C)S(=O)(=O)CC1CCCCC1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCc1cc(Cl)ccc1OC.CCc1ccc(N2C[C@H](C)C[C@@H](C)C2)cc1.CCc1ccc(N2C[C@H](C)C[C@H](C)C2)cc1.CCc1ccc(OC)c(Cl)c1.CCc1ccc(OC)c(F)c1.CCc1ccc(OC)c(OC)c1
InChIInChI=1S/2C15H23N.3C11H22O2S.C10H14O2.2C9H11ClO.C9H11FO.3C7H14.3C4H10O2S/c2*1-4-14-5-7-15(8-6-14)16-10-12(2)9-13(3)11-16;3*1-11(2,3)14(12,13)9-10-7-5-4-6-8-10;1-4-8-5-6-9(11-2)10(7-8)12-3;1-3-7-6-8(10)4-5-9(7)11-2;2*1-3-7-4-5-9(11-2)8(10)6-7;3*1-7-5-3-2-4-6-7;3*1-4(2,3)7(5)6/h2*5-8,12-13H,4,9-11H2,1-3H3;3*10H,4-9H2,1-3H3;5-7H,4H2,1-3H3;3*4-6H,3H2,1-2H3;3*7H,2-6H2,1H3;3*1-3H3,(H,5,6)/p-3/t12-,13+;12-,13-;;;;;;;;;;;;;/m.1............./s1
InChIKeyVEHGUBKSBVWPNU-OCBHABJESA-K
MW2409.59 g/mol
LogP36.04
Rot. Bonds19

About tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate)

tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate) (PubChem CID 158703161) has the molecular formula C133H228Cl2FN2O17S6-3 and a molecular weight of 2409.59 g/mol. Its IUPAC name is tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate).

Molecular Properties

Compound Nametris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate)
PubChem CID158703161
Molecular FormulaC133H228Cl2FN2O17S6-3
Molecular Weight2409.59 g/mol
Exact Mass2406.47
IUPAC Nametris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate)
SMILESCC(C)(C)S(=O)(=O)CC1CCCCC1.CC(C)(C)S(=O)(=O)CC1CCCCC1.CC(C)(C)S(=O)(=O)CC1CCCCC1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCc1cc(Cl)ccc1OC.CCc1ccc(N2C[C@H](C)C[C@@H](C)C2)cc1.CCc1ccc(N2C[C@H](C)C[C@H](C)C2)cc1.CCc1ccc(OC)c(Cl)c1.CCc1ccc(OC)c(F)c1.CCc1ccc(OC)c(OC)c1
InChIInChI=1S/2C15H23N.3C11H22O2S.C10H14O2.2C9H11ClO.C9H11FO.3C7H14.3C4H10O2S/c2*1-4-14-5-7-15(8-6-14)16-10-12(2)9-13(3)11-16;3*1-11(2,3)14(12,13)9-10-7-5-4-6-8-10;1-4-8-5-6-9(11-2)10(7-8)12-3;1-3-7-6-8(10)4-5-9(7)11-2;2*1-3-7-4-5-9(11-2)8(10)6-7;3*1-7-5-3-2-4-6-7;3*1-4(2,3)7(5)6/h2*5-8,12-13H,4,9-11H2,1-3H3;3*10H,4-9H2,1-3H3;5-7H,4H2,1-3H3;3*4-6H,3H2,1-2H3;3*7H,2-6H2,1H3;3*1-3H3,(H,5,6)/p-3/t12-,13+;12-,13-;;;;;;;;;;;;;/m.1............./s1
InChIKeyVEHGUBKSBVWPNU-OCBHABJESA-K
XLogP36.04
TPSA275.44 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002409.59
LogP ≤ 536.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate)?
The IUPAC name of tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate) (CID 158703161) is tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate).
What is the SMILES notation for tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate)?
The canonical SMILES for tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate) is CC(C)(C)S(=O)(=O)CC1CCCCC1.CC(C)(C)S(=O)(=O)CC1CCCCC1.CC(C)(C)S(=O)(=O)CC1CCCCC1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCc1cc(Cl)ccc1OC.CCc1ccc(N2C[C@H](C)C[C@@H](C)C2)cc1.CCc1ccc(N2C[C@H](C)C[C@H](C)C2)cc1.CCc1ccc(OC)c(Cl)c1.CCc1ccc(OC)c(F)c1.CCc1ccc(OC)c(OC)c1.
What is the InChIKey of tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate)?
The InChIKey is VEHGUBKSBVWPNU-OCBHABJESA-K. The full InChI is InChI=1S/2C15H23N.3C11H22O2S.C10H14O2.2C9H11ClO.C9H11FO.3C7H14.3C4H10O2S/c2*1-4-14-5-7-15(8-6-14)16-10-12(2)9-13(3)11-16;3*1-11(2,3)14(12,13)9-10-7-5-4-6-8-10;1-4-8-5-6-9(11-2)10(7-8)12-3;1-3-7-6-8(10)4-5-9(7)11-2;2*1-3-7-4-5-9(11-2)8(10)6-7;3*1-7-5-3-2-4-6-7;3*1-4(2,3)7(5)6/h2*5-8,12-13H,4,9-11H2,1-3H3;3*10H,4-9H2,1-3H3;5-7H,4H2,1-3H3;3*4-6H,3H2,1-2H3;3*7H,2-6H2,1H3;3*1-3H3,(H,5,6)/p-3/t12-,13+;12-,13-;;;;;;;;;;;;;/m.1............./s1.
What are the key properties of tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate)?
tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate) has a molecular weight of 2409.59 g/mol, XLogP of 36.04, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tert-butylsulfonylmethylcyclohexane);2-chloro-4-ethyl-1-methoxybenzene;4-chloro-2-ethyl-1-methoxybenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tris(methylcyclohexane);tris(2-methylpropane-2-sulfinate) is sourced from PubChem (CID 158703161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).