[4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate

C19H22O9S3 — CID 175532494

IUPAC[4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CS(=O)(=O)/C=C/c2ccc(OS(=O)(=O)CC)c(O)c2)cc1
InChIInChI=1S/C19H22O9S3/c1-3-30(23,24)27-17-8-5-16(6-9-17)14-29(21,22)12-11-15-7-10-19(18(20)13-15)28-31(25,26)4-2/h5-13,20H,3-4,14H2,1-2H3/b12-11+
InChIKeyBGFUADGGGWSEEF-VAWYXSNFSA-N
MW490.58 g/mol
LogP2.43
Rot. Bonds10

About [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate

[4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate (PubChem CID 175532494) has the molecular formula C19H22O9S3 and a molecular weight of 490.58 g/mol. Its IUPAC name is [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate
PubChem CID175532494
Molecular FormulaC19H22O9S3
Molecular Weight490.58 g/mol
Exact Mass490.04
IUPAC Name[4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CS(=O)(=O)/C=C/c2ccc(OS(=O)(=O)CC)c(O)c2)cc1
InChIInChI=1S/C19H22O9S3/c1-3-30(23,24)27-17-8-5-16(6-9-17)14-29(21,22)12-11-15-7-10-19(18(20)13-15)28-31(25,26)4-2/h5-13,20H,3-4,14H2,1-2H3/b12-11+
InChIKeyBGFUADGGGWSEEF-VAWYXSNFSA-N
XLogP2.43
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate
CID 175214980
4-[2-[(3-ethoxy-4-methoxyphenyl)methylsulfonyl]ethenyl]phenol
CID 173091097
1-[2-(4-fluorophenyl)ethenylsulfonylmethyl]-4-methoxybenzene
CID 54452495
1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
CID 54578536
[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate
CID 175271085
1,4-diethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 22136870
1,4-bis[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]benzene
CID 5388092
3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
CID 57157663
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
1-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]-4-methylbenzene
CID 14087488
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
2-[2-(3-ethoxyphenyl)ethenylsulfonylmethyl]-5-methoxyphenol
CID 173091100

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate (CID 175532494) is [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CS(=O)(=O)/C=C/c2ccc(OS(=O)(=O)CC)c(O)c2)cc1.
What is the InChIKey of [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate?
The InChIKey is BGFUADGGGWSEEF-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H22O9S3/c1-3-30(23,24)27-17-8-5-16(6-9-17)14-29(21,22)12-11-15-7-10-19(18(20)13-15)28-31(25,26)4-2/h5-13,20H,3-4,14H2,1-2H3/b12-11+.
What are the key properties of [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate?
[4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate has a molecular weight of 490.58 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate is sourced from PubChem (CID 175532494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).