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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate)

C119H201Cl5FNO16S6-6 — CID 158752059

IUPAC4-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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate)
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.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.C10H14O2.C9H11ClO.C9H11FO.2C8H8Cl2.6C7H14.6C3H8O2S/c1-4-14-5-7-15(8-6-14)16-10-12(2)9-13(3)11-16;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;6*1-7-5-3-2-4-6-7;6*1-3(2)6(4)5/h5-8,12-13H,4,9-11H2,1-3H3;5-7H,4H2,1-3H3;2*4-6H,3H2,1-2H3;2*3-5H,2H2,1H3;6*7H,2-6H2,1H3;6*3H,1-2H3,(H,4,5)/p-6/t12-,13+;;;;;;;;;;;;;;;;;
InChIKeyOTSWJLNWYBHRQG-MRPJXJBRSA-H
MW2290.57 g/mol
LogP35.58
Rot. Bonds17

About 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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate)

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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate) (PubChem CID 158752059) has the molecular formula C119H201Cl5FNO16S6-6 and a molecular weight of 2290.57 g/mol. Its IUPAC name is 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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate).

Molecular Properties

Compound Name4-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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate)
PubChem CID158752059
Molecular FormulaC119H201Cl5FNO16S6-6
Molecular Weight2290.57 g/mol
Exact Mass2286.17
IUPAC Name4-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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate)
SMILESCC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.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.C10H14O2.C9H11ClO.C9H11FO.2C8H8Cl2.6C7H14.6C3H8O2S/c1-4-14-5-7-15(8-6-14)16-10-12(2)9-13(3)11-16;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;6*1-7-5-3-2-4-6-7;6*1-3(2)6(4)5/h5-8,12-13H,4,9-11H2,1-3H3;5-7H,4H2,1-3H3;2*4-6H,3H2,1-2H3;2*3-5H,2H2,1H3;6*7H,2-6H2,1H3;6*3H,1-2H3,(H,4,5)/p-6/t12-,13+;;;;;;;;;;;;;;;;;
InChIKeyOTSWJLNWYBHRQG-MRPJXJBRSA-H
XLogP35.58
TPSA280.94 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002290.57
LogP ≤ 535.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate)?
The IUPAC name of 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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate) (CID 158752059) is 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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate).
What is the SMILES notation for 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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate)?
The canonical SMILES for 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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate) is CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.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 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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate)?
The InChIKey is OTSWJLNWYBHRQG-MRPJXJBRSA-H. The full InChI is InChI=1S/C15H23N.C10H14O2.C9H11ClO.C9H11FO.2C8H8Cl2.6C7H14.6C3H8O2S/c1-4-14-5-7-15(8-6-14)16-10-12(2)9-13(3)11-16;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;6*1-7-5-3-2-4-6-7;6*1-3(2)6(4)5/h5-8,12-13H,4,9-11H2,1-3H3;5-7H,4H2,1-3H3;2*4-6H,3H2,1-2H3;2*3-5H,2H2,1H3;6*7H,2-6H2,1H3;6*3H,1-2H3,(H,4,5)/p-6/t12-,13+;;;;;;;;;;;;;;;;;.
What are the key properties of 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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate)?
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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate) has a molecular weight of 2290.57 g/mol, XLogP of 35.58, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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;hexakis(methylcyclohexane);hexakis(propane-2-sulfinate) is sourced from PubChem (CID 158752059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).