methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate

C27H22N2O3S — CID 118532933

IUPACmethyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate
SMILESCOS(=O)(=O)c1cc(-c2ccc(-c3ccccc3)[nH]2)cc(-c2ccc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C27H22N2O3S/c1-32-33(30,31)23-17-21(26-14-12-24(28-26)19-8-4-2-5-9-19)16-22(18-23)27-15-13-25(29-27)20-10-6-3-7-11-20/h2-18,28-29H,1H3
InChIKeyWMSCTWDBFJCTEF-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.35
Rot. Bonds6

About methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate

methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate (PubChem CID 118532933) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate.

Molecular Properties

Compound Namemethyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate
PubChem CID118532933
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Namemethyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate
SMILESCOS(=O)(=O)c1cc(-c2ccc(-c3ccccc3)[nH]2)cc(-c2ccc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C27H22N2O3S/c1-32-33(30,31)23-17-21(26-14-12-24(28-26)19-8-4-2-5-9-19)16-22(18-23)27-15-13-25(29-27)20-10-6-3-7-11-20/h2-18,28-29H,1H3
InChIKeyWMSCTWDBFJCTEF-UHFFFAOYSA-N
XLogP6.35
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-5-[4-(5-phenyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole
CID 129072505
dimethyl benzene-1,3-disulfonate
CID 19918774
methyl 3-thiophen-2-ylbenzenesulfonate
CID 174847423
4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide
CID 118532827
methyl 3-bromobenzenesulfonate
CID 21222348
5-phenyl-1H-pyrrol-2-ol
CID 66988557
sodium 3,5-diphenylbenzenesulfonic acid
CID 54600742
methyl 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 130033670
methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate
CID 91810729
methyl 5-(2-sulfanylphenyl)thiophene-3-sulfonate
CID 174748143
ethane;3-ethyl-6-phenyl-1H-pyridin-2-one
CID 145103811
3-chloro-6-phenyl-1H-pyridin-2-one
CID 130883515

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate?
The IUPAC name of methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate (CID 118532933) is methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate.
What is the SMILES notation for methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate?
The canonical SMILES for methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate is COS(=O)(=O)c1cc(-c2ccc(-c3ccccc3)[nH]2)cc(-c2ccc(-c3ccccc3)[nH]2)c1.
What is the InChIKey of methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate?
The InChIKey is WMSCTWDBFJCTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-32-33(30,31)23-17-21(26-14-12-24(28-26)19-8-4-2-5-9-19)16-22(18-23)27-15-13-25(29-27)20-10-6-3-7-11-20/h2-18,28-29H,1H3.
What are the key properties of methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate?
methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate has a molecular weight of 454.55 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(5-phenyl-1H-pyrrol-2-yl)benzenesulfonate is sourced from PubChem (CID 118532933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).