4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium

C33H29NO4S2 — CID 139758025

IUPAC4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCOc1cccc2ccccc12
InChIInChI=1S/C26H22NOS.C7H8O3S/c1-19-27(16-17-28-25-13-7-11-21-10-5-6-12-23(21)25)24-18-22(14-15-26(24)29-19)20-8-3-2-4-9-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-15,18H,16-17H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFDEYOOVYGWEJPG-UHFFFAOYSA-M
MW567.73 g/mol
LogP7.30
Rot. Bonds6

About 4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium

4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium (PubChem CID 139758025) has the molecular formula C33H29NO4S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium
PubChem CID139758025
Molecular FormulaC33H29NO4S2
Molecular Weight567.73 g/mol
Exact Mass567.15
IUPAC Name4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCOc1cccc2ccccc12
InChIInChI=1S/C26H22NOS.C7H8O3S/c1-19-27(16-17-28-25-13-7-11-21-10-5-6-12-23(21)25)24-18-22(14-15-26(24)29-19)20-8-3-2-4-9-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-15,18H,16-17H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFDEYOOVYGWEJPG-UHFFFAOYSA-M
XLogP7.30
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium
CID 18331025
2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate
CID 21233379
3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylic acid
CID 90079777
sodium 4-(3-methylphenyl)benzenesulfonate
CID 46741396
1-ethyl-4-phenylquinolin-1-ium-2-thiol;4-methylbenzenesulfonate
CID 160628923
2-(2-naphthalen-1-yloxyethyl)isoquinolin-2-ium
CID 48561391
3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid
CID 6610596
[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
CID 158459807
2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
CID 86585228
isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate
CID 12694148
5-chloro-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
CID 86745614
3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole
CID 72511089

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium?
The IUPAC name of 4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium (CID 139758025) is 4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCOc1cccc2ccccc12.
What is the InChIKey of 4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium?
The InChIKey is FDEYOOVYGWEJPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22NOS.C7H8O3S/c1-19-27(16-17-28-25-13-7-11-21-10-5-6-12-23(21)25)24-18-22(14-15-26(24)29-19)20-8-3-2-4-9-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-15,18H,16-17H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium?
4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium has a molecular weight of 567.73 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2-methyl-3-(2-naphthalen-1-yloxyethyl)-5-phenyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 139758025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).