1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene

C37H60O6S2 — CID 23437512

IUPAC1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C37H60O6S2/c1-3-5-7-9-11-13-15-17-19-21-31-42-34-23-27-36(28-24-34)44(38,39)33-45(40,41)37-29-25-35(26-30-37)43-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-33H2,1-2H3
InChIKeyDKUFWCGGZHVOFN-UHFFFAOYSA-N
MW665.02 g/mol
LogP10.49
Rot. Bonds28

About 1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene

1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene (PubChem CID 23437512) has the molecular formula C37H60O6S2 and a molecular weight of 665.02 g/mol. Its IUPAC name is 1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene.

Molecular Properties

Compound Name1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
PubChem CID23437512
Molecular FormulaC37H60O6S2
Molecular Weight665.02 g/mol
Exact Mass664.38
IUPAC Name1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C37H60O6S2/c1-3-5-7-9-11-13-15-17-19-21-31-42-34-23-27-36(28-24-34)44(38,39)33-45(40,41)37-29-25-35(26-30-37)43-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-33H2,1-2H3
InChIKeyDKUFWCGGZHVOFN-UHFFFAOYSA-N
XLogP10.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.02
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-undecoxybenzenesulfonate
CID 139816425
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
1,4-dipentoxybenzene
CID 18314717
(4-octoxyphenyl) methanesulfonate
CID 174582509
1-butoxy-4-prop-2-ynylsulfonylbenzene
CID 82368851
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
(4-dodecoxyphenyl) sulfamate
CID 22892934
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene?
The IUPAC name of 1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene (CID 23437512) is 1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene.
What is the SMILES notation for 1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene?
The canonical SMILES for 1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene is CCCCCCCCCCCCOc1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene?
The InChIKey is DKUFWCGGZHVOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O6S2/c1-3-5-7-9-11-13-15-17-19-21-31-42-34-23-27-36(28-24-34)44(38,39)33-45(40,41)37-29-25-35(26-30-37)43-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-33H2,1-2H3.
What are the key properties of 1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene?
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene has a molecular weight of 665.02 g/mol, XLogP of 10.49, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene is sourced from PubChem (CID 23437512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).