2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene

C24H39ClO3S — CID 157100977

IUPAC2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene
SMILESCCOc1cccc(CCCCC2CCC(CS(=O)(=O)C(C)(C)CC)CC2)c1Cl
InChIInChI=1S/C24H39ClO3S/c1-5-24(3,4)29(26,27)18-20-16-14-19(15-17-20)10-7-8-11-21-12-9-13-22(23(21)25)28-6-2/h9,12-13,19-20H,5-8,10-11,14-18H2,1-4H3
InChIKeyGTCOYQNYELQKLC-UHFFFAOYSA-N
MW443.09 g/mol
LogP6.86
Rot. Bonds11

About 2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene

2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene (PubChem CID 157100977) has the molecular formula C24H39ClO3S and a molecular weight of 443.09 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene
PubChem CID157100977
Molecular FormulaC24H39ClO3S
Molecular Weight443.09 g/mol
Exact Mass442.23
IUPAC Name2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene
SMILESCCOc1cccc(CCCCC2CCC(CS(=O)(=O)C(C)(C)CC)CC2)c1Cl
InChIInChI=1S/C24H39ClO3S/c1-5-24(3,4)29(26,27)18-20-16-14-19(15-17-20)10-7-8-11-21-12-9-13-22(23(21)25)28-6-2/h9,12-13,19-20H,5-8,10-11,14-18H2,1-4H3
InChIKeyGTCOYQNYELQKLC-UHFFFAOYSA-N
XLogP6.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.09
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene
CID 157426322
2-methylbutan-2-ylsulfonylmethylcyclopropane
CID 89078448
1-chloro-2-[2-(4-ethylcyclohexyl)ethyl]benzene
CID 67782354
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
CID 58145055
3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
CID 161164676
2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid
CID 142228600
1-(7-cyclopentylheptoxy)-2-octylbenzene
CID 173313687
4-(4-ethylcyclohexyl)butoxybenzene
CID 144750158
1-[2-chloro-3-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 117352245
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile
CID 84788345
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene?
The IUPAC name of 2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene (CID 157100977) is 2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene.
What is the SMILES notation for 2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene?
The canonical SMILES for 2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene is CCOc1cccc(CCCCC2CCC(CS(=O)(=O)C(C)(C)CC)CC2)c1Cl.
What is the InChIKey of 2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene?
The InChIKey is GTCOYQNYELQKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClO3S/c1-5-24(3,4)29(26,27)18-20-16-14-19(15-17-20)10-7-8-11-21-12-9-13-22(23(21)25)28-6-2/h9,12-13,19-20H,5-8,10-11,14-18H2,1-4H3.
What are the key properties of 2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene?
2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene has a molecular weight of 443.09 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene is sourced from PubChem (CID 157100977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).