[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate

C34H28O10S3 — CID 54269064

IUPAC[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C34H28O10S3/c1-23-4-15-29(16-5-23)45(36,37)42-27-12-10-26(11-13-27)34(35)32-21-14-28(43-46(38,39)30-17-6-24(2)7-18-30)22-33(32)44-47(40,41)31-19-8-25(3)9-20-31/h4-22H,1-3H3
InChIKeyRIWDQLRMKAROKS-UHFFFAOYSA-N
MW692.79 g/mol
LogP6.15
Rot. Bonds11

About [4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate

[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 54269064) has the molecular formula C34H28O10S3 and a molecular weight of 692.79 g/mol. Its IUPAC name is [4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
PubChem CID54269064
Molecular FormulaC34H28O10S3
Molecular Weight692.79 g/mol
Exact Mass692.08
IUPAC Name[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C34H28O10S3/c1-23-4-15-29(16-5-23)45(36,37)42-27-12-10-26(11-13-27)34(35)32-21-14-28(43-46(38,39)30-17-6-24(2)7-18-30)22-33(32)44-47(40,41)31-19-8-25(3)9-20-31/h4-22H,1-3H3
InChIKeyRIWDQLRMKAROKS-UHFFFAOYSA-N
XLogP6.15
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
CID 14275063
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
(4-methoxy-2-trimethylsilyloxyphenyl)-(4-methylphenyl)methanone
CID 91741601
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 3719300
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696

Frequently Asked Questions

What is the IUPAC name of [4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate (CID 54269064) is [4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3OS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is RIWDQLRMKAROKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O10S3/c1-23-4-15-29(16-5-23)45(36,37)42-27-12-10-26(11-13-27)34(35)32-21-14-28(43-46(38,39)30-17-6-24(2)7-18-30)22-33(32)44-47(40,41)31-19-8-25(3)9-20-31/h4-22H,1-3H3.
What are the key properties of [4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate?
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 692.79 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54269064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).