[bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate

C24H27NO12S3 — CID 141091336

IUPAC[bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate
SMILESCCc1ccc(OS(=O)(=O)ON(OS(=O)(=O)Oc2ccc(CC)cc2)OS(=O)(=O)Oc2ccc(CC)cc2)cc1
InChIInChI=1S/C24H27NO12S3/c1-4-19-7-13-22(14-8-19)32-38(26,27)35-25(36-39(28,29)33-23-15-9-20(5-2)10-16-23)37-40(30,31)34-24-17-11-21(6-3)12-18-24/h7-18H,4-6H2,1-3H3
InChIKeyHTVUMPGILOQPLY-UHFFFAOYSA-N
MW617.68 g/mol
LogP3.74
Rot. Bonds15

About [bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate

[bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate (PubChem CID 141091336) has the molecular formula C24H27NO12S3 and a molecular weight of 617.68 g/mol. Its IUPAC name is [bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate.

Molecular Properties

Compound Name[bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate
PubChem CID141091336
Molecular FormulaC24H27NO12S3
Molecular Weight617.68 g/mol
Exact Mass617.07
IUPAC Name[bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate
SMILESCCc1ccc(OS(=O)(=O)ON(OS(=O)(=O)Oc2ccc(CC)cc2)OS(=O)(=O)Oc2ccc(CC)cc2)cc1
InChIInChI=1S/C24H27NO12S3/c1-4-19-7-13-22(14-8-19)32-38(26,27)35-25(36-39(28,29)33-23-15-9-20(5-2)10-16-23)37-40(30,31)34-24-17-11-21(6-3)12-18-24/h7-18H,4-6H2,1-3H3
InChIKeyHTVUMPGILOQPLY-UHFFFAOYSA-N
XLogP3.74
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) hydrogen sulfate;hydrate
CID 141479577
bis(4-pentylphenyl) sulfate
CID 69378529
(4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate
CID 164917537
1,4-diethylbenzene;oxoalumane
CID 174317758
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046636
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 3421551
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
alumane;1,4-diethylbenzene
CID 174296012
1,4-diethylbenzene;ethane
CID 91207141
1-[2-(dimethylsulfamoylamino)ethoxy]-4-ethylbenzene
CID 113100115
1-ethyl-4-methylsulfonylbenzene
CID 143759723
alumane;1-ethyl-4-phosphorosooxybenzene
CID 175477629

Frequently Asked Questions

What is the IUPAC name of [bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate?
The IUPAC name of [bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate (CID 141091336) is [bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate.
What is the SMILES notation for [bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate?
The canonical SMILES for [bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate is CCc1ccc(OS(=O)(=O)ON(OS(=O)(=O)Oc2ccc(CC)cc2)OS(=O)(=O)Oc2ccc(CC)cc2)cc1.
What is the InChIKey of [bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate?
The InChIKey is HTVUMPGILOQPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO12S3/c1-4-19-7-13-22(14-8-19)32-38(26,27)35-25(36-39(28,29)33-23-15-9-20(5-2)10-16-23)37-40(30,31)34-24-17-11-21(6-3)12-18-24/h7-18H,4-6H2,1-3H3.
What are the key properties of [bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate?
[bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate has a molecular weight of 617.68 g/mol, XLogP of 3.74, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate is sourced from PubChem (CID 141091336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).