[4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate

C29H26O9S3 — CID 175214980

IUPAC[4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CS(=O)(=O)/C=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(O)c3)cc2)cc1
InChIInChI=1S/C29H26O9S3/c1-21-3-12-26(13-4-21)40(33,34)37-25-10-7-24(8-11-25)20-39(31,32)18-17-23-9-16-29(28(30)19-23)38-41(35,36)27-14-5-22(2)6-15-27/h3-19,30H,20H2,1-2H3/b18-17+
InChIKeyYUOUDNPIBXXRAL-ISLYRVAYSA-N
MW614.72 g/mol
LogP5.13
Rot. Bonds10

About [4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate

[4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 175214980) has the molecular formula C29H26O9S3 and a molecular weight of 614.72 g/mol. Its IUPAC name is [4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID175214980
Molecular FormulaC29H26O9S3
Molecular Weight614.72 g/mol
Exact Mass614.07
IUPAC Name[4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CS(=O)(=O)/C=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(O)c3)cc2)cc1
InChIInChI=1S/C29H26O9S3/c1-21-3-12-26(13-4-21)40(33,34)37-25-10-7-24(8-11-25)20-39(31,32)18-17-23-9-16-29(28(30)19-23)38-41(35,36)27-14-5-22(2)6-15-27/h3-19,30H,20H2,1-2H3/b18-17+
InChIKeyYUOUDNPIBXXRAL-ISLYRVAYSA-N
XLogP5.13
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(E)-2-(4-ethylsulfonyloxy-3-hydroxyphenyl)ethenyl]sulfonylmethyl]phenyl] ethanesulfonate
CID 175532494
1-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]-4-methylbenzene
CID 14087488
1-[(E)-2-benzylsulfonylethenyl]-4-methylbenzene
CID 13164860
S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate
CID 154719607
[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
CID 14275063
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 26414606
[2-ethoxy-4-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
CID 2288717
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate
CID 161077966
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate (CID 175214980) is [4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(CS(=O)(=O)/C=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(O)c3)cc2)cc1.
What is the InChIKey of [4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is YUOUDNPIBXXRAL-ISLYRVAYSA-N. The full InChI is InChI=1S/C29H26O9S3/c1-21-3-12-26(13-4-21)40(33,34)37-25-10-7-24(8-11-25)20-39(31,32)18-17-23-9-16-29(28(30)19-23)38-41(35,36)27-14-5-22(2)6-15-27/h3-19,30H,20H2,1-2H3/b18-17+.
What are the key properties of [4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate?
[4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 614.72 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-2-[3-hydroxy-4-(4-methylphenyl)sulfonyloxyphenyl]ethenyl]sulfonylmethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 175214980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).