1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene

C38H46O8S2 — CID 139826928

IUPAC1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
SMILESCCCCCCOc1ccc(S(=O)(=O)c2ccc(OC(C)Oc3ccc(S(=O)(=O)c4ccc(OCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H46O8S2/c1-4-6-8-10-28-43-31-12-20-35(21-13-31)47(39,40)37-24-16-33(17-25-37)45-30(3)46-34-18-26-38(27-19-34)48(41,42)36-22-14-32(15-23-36)44-29-11-9-7-5-2/h12-27,30H,4-11,28-29H2,1-3H3
InChIKeyNXWOCUGLBLSCHU-UHFFFAOYSA-N
MW694.91 g/mol
LogP9.07
Rot. Bonds20

About 1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene

1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene (PubChem CID 139826928) has the molecular formula C38H46O8S2 and a molecular weight of 694.91 g/mol. Its IUPAC name is 1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
PubChem CID139826928
Molecular FormulaC38H46O8S2
Molecular Weight694.91 g/mol
Exact Mass694.26
IUPAC Name1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
SMILESCCCCCCOc1ccc(S(=O)(=O)c2ccc(OC(C)Oc3ccc(S(=O)(=O)c4ccc(OCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H46O8S2/c1-4-6-8-10-28-43-31-12-20-35(21-13-31)47(39,40)37-24-16-33(17-25-37)45-30(3)46-34-18-26-38(27-19-34)48(41,42)36-22-14-32(15-23-36)44-29-11-9-7-5-2/h12-27,30H,4-11,28-29H2,1-3H3
InChIKeyNXWOCUGLBLSCHU-UHFFFAOYSA-N
XLogP9.07
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.91
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
CID 154513847
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
1-butan-2-yloxy-4-decoxybenzene
CID 14833183
sodium 4-undecoxybenzenesulfonate
CID 139816425
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
4-[4-[3-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]propoxy]phenyl]sulfonylphenol
CID 66718430
1,4-dipentoxybenzene
CID 18314717
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene?
The IUPAC name of 1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene (CID 139826928) is 1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene?
The canonical SMILES for 1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene is CCCCCCOc1ccc(S(=O)(=O)c2ccc(OC(C)Oc3ccc(S(=O)(=O)c4ccc(OCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene?
The InChIKey is NXWOCUGLBLSCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O8S2/c1-4-6-8-10-28-43-31-12-20-35(21-13-31)47(39,40)37-24-16-33(17-25-37)45-30(3)46-34-18-26-38(27-19-34)48(41,42)36-22-14-32(15-23-36)44-29-11-9-7-5-2/h12-27,30H,4-11,28-29H2,1-3H3.
What are the key properties of 1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene?
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene has a molecular weight of 694.91 g/mol, XLogP of 9.07, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene is sourced from PubChem (CID 139826928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).