1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene

C27H47ClO5S — CID 11306921

IUPAC1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene
SMILESCCCCCCCCS(=O)Cc1cc(OC)c(CCl)cc1OCCC(CCCC(C)OC)OC
InChIInChI=1S/C27H47ClO5S/c1-6-7-8-9-10-11-17-34(29)21-24-19-26(32-5)23(20-28)18-27(24)33-16-15-25(31-4)14-12-13-22(2)30-3/h18-19,22,25H,6-17,20-21H2,1-5H3
InChIKeyDVWATPYOWDKDPR-UHFFFAOYSA-N
MW519.19 g/mol
LogP7.03
Rot. Bonds21

About 1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene

1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene (PubChem CID 11306921) has the molecular formula C27H47ClO5S and a molecular weight of 519.19 g/mol. Its IUPAC name is 1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene
PubChem CID11306921
Molecular FormulaC27H47ClO5S
Molecular Weight519.19 g/mol
Exact Mass518.28
IUPAC Name1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene
SMILESCCCCCCCCS(=O)Cc1cc(OC)c(CCl)cc1OCCC(CCCC(C)OC)OC
InChIInChI=1S/C27H47ClO5S/c1-6-7-8-9-10-11-17-34(29)21-24-19-26(32-5)23(20-28)18-27(24)33-16-15-25(31-4)14-12-13-22(2)30-3/h18-19,22,25H,6-17,20-21H2,1-5H3
InChIKeyDVWATPYOWDKDPR-UHFFFAOYSA-N
XLogP7.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.19
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene
CID 134896794
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene
CID 20769170
1-decyl-2-(5-methoxyhexoxy)benzene
CID 57268252
[4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine
CID 107766810
N-[[3-(butylsulfinylmethyl)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 64651678
1-(chloromethyl)-3-methoxy-2-nonoxybenzene
CID 43471649
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1-(chloromethyl)-2-decoxy-3-methoxybenzene
CID 63535867
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene?
The IUPAC name of 1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene (CID 11306921) is 1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene is CCCCCCCCS(=O)Cc1cc(OC)c(CCl)cc1OCCC(CCCC(C)OC)OC.
What is the InChIKey of 1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene?
The InChIKey is DVWATPYOWDKDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47ClO5S/c1-6-7-8-9-10-11-17-34(29)21-24-19-26(32-5)23(20-28)18-27(24)33-16-15-25(31-4)14-12-13-22(2)30-3/h18-19,22,25H,6-17,20-21H2,1-5H3.
What are the key properties of 1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene?
1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene has a molecular weight of 519.19 g/mol, XLogP of 7.03, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene is sourced from PubChem (CID 11306921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).