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

C125H211Cl5FNO16S6-4 — CID 158674509

IUPACbis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate)
SMILESCC(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-].CC(C)(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCc1cc(Cl)ccc1OC.CCc1ccc(Cl)c(Cl)c1.CCc1ccc(Cl)cc1Cl.CCc1ccc(N2C[C@H](C)C[C@H](C)C2)cc1.CCc1ccc(OC)c(F)c1.CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H23N.2C11H22O2S.C10H14O2.C9H11ClO.C9H11FO.2C8H8Cl2.4C7H14.4C4H10O2S/c1-4-14-5-7-15(8-6-14)16-10-12(2)9-13(3)11-16;2*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;1-3-7-4-5-9(11-2)8(10)6-7;1-2-6-3-4-7(9)5-8(6)10;1-2-6-3-4-7(9)8(10)5-6;4*1-7-5-3-2-4-6-7;4*1-4(2,3)7(5)6/h5-8,12-13H,4,9-11H2,1-3H3;2*10H,4-9H2,1-3H3;5-7H,4H2,1-3H3;2*4-6H,3H2,1-2H3;2*3-5H,2H2,1H3;4*7H,2-6H2,1H3;4*1-3H3,(H,5,6)/p-4/t12-,13+;;;;;;;;;;;;;;;
InChIKeyNXTIRIQRYQQXGS-NJBSIJSFSA-J
MW2372.72 g/mol
LogP36.98
Rot. Bonds15

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

bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate) (PubChem CID 158674509) has the molecular formula C125H211Cl5FNO16S6-4 and a molecular weight of 2372.72 g/mol. Its IUPAC name is bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate).

Molecular Properties

Compound Namebis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate)
PubChem CID158674509
Molecular FormulaC125H211Cl5FNO16S6-4
Molecular Weight2372.72 g/mol
Exact Mass2368.25
IUPAC Namebis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate)
SMILESCC(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-].CC(C)(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCc1cc(Cl)ccc1OC.CCc1ccc(Cl)c(Cl)c1.CCc1ccc(Cl)cc1Cl.CCc1ccc(N2C[C@H](C)C[C@H](C)C2)cc1.CCc1ccc(OC)c(F)c1.CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H23N.2C11H22O2S.C10H14O2.C9H11ClO.C9H11FO.2C8H8Cl2.4C7H14.4C4H10O2S/c1-4-14-5-7-15(8-6-14)16-10-12(2)9-13(3)11-16;2*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;1-3-7-4-5-9(11-2)8(10)6-7;1-2-6-3-4-7(9)5-8(6)10;1-2-6-3-4-7(9)8(10)5-6;4*1-7-5-3-2-4-6-7;4*1-4(2,3)7(5)6/h5-8,12-13H,4,9-11H2,1-3H3;2*10H,4-9H2,1-3H3;5-7H,4H2,1-3H3;2*4-6H,3H2,1-2H3;2*3-5H,2H2,1H3;4*7H,2-6H2,1H3;4*1-3H3,(H,5,6)/p-4/t12-,13+;;;;;;;;;;;;;;;
InChIKeyNXTIRIQRYQQXGS-NJBSIJSFSA-J
XLogP36.98
TPSA268.96 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002372.72
LogP ≤ 536.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate)?
The IUPAC name of bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate) (CID 158674509) is bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate).
What is the SMILES notation for bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate)?
The canonical SMILES for bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(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-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCc1cc(Cl)ccc1OC.CCc1ccc(Cl)c(Cl)c1.CCc1ccc(Cl)cc1Cl.CCc1ccc(N2C[C@H](C)C[C@H](C)C2)cc1.CCc1ccc(OC)c(F)c1.CCc1ccc(OC)c(OC)c1.
What is the InChIKey of bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate)?
The InChIKey is NXTIRIQRYQQXGS-NJBSIJSFSA-J. The full InChI is InChI=1S/C15H23N.2C11H22O2S.C10H14O2.C9H11ClO.C9H11FO.2C8H8Cl2.4C7H14.4C4H10O2S/c1-4-14-5-7-15(8-6-14)16-10-12(2)9-13(3)11-16;2*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;1-3-7-4-5-9(11-2)8(10)6-7;1-2-6-3-4-7(9)5-8(6)10;1-2-6-3-4-7(9)8(10)5-6;4*1-7-5-3-2-4-6-7;4*1-4(2,3)7(5)6/h5-8,12-13H,4,9-11H2,1-3H3;2*10H,4-9H2,1-3H3;5-7H,4H2,1-3H3;2*4-6H,3H2,1-2H3;2*3-5H,2H2,1H3;4*7H,2-6H2,1H3;4*1-3H3,(H,5,6)/p-4/t12-,13+;;;;;;;;;;;;;;;.
What are the key properties of bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate)?
bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate) has a molecular weight of 2372.72 g/mol, XLogP of 36.98, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylsulfonylmethylcyclohexane);4-chloro-2-ethyl-1-methoxybenzene;1,2-dichloro-4-ethylbenzene;2,4-dichloro-1-ethylbenzene;4-ethyl-1,2-dimethoxybenzene;4-ethyl-2-fluoro-1-methoxybenzene;(3S,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine;tetrakis(methylcyclohexane);tetrakis(2-methylpropane-2-sulfinate) is sourced from PubChem (CID 158674509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).