sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate

C17H14ClN2NaO4S — CID 23702360

IUPACsodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate
SMILESCCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C17H15ClN2O4S.Na/c1-2-24-14-7-3-12(4-8-14)16-17(18)19-11-20(16)13-5-9-15(10-6-13)25(21,22)23;/h3-11H,2H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyOIWAXJTYSRPHDH-UHFFFAOYSA-M
MW400.82 g/mol
LogP0.50
Rot. Bonds5

About sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate

sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate (PubChem CID 23702360) has the molecular formula C17H14ClN2NaO4S and a molecular weight of 400.82 g/mol. Its IUPAC name is sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate
PubChem CID23702360
Molecular FormulaC17H14ClN2NaO4S
Molecular Weight400.82 g/mol
Exact Mass400.03
IUPAC Namesodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate
SMILESCCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C17H15ClN2O4S.Na/c1-2-24-14-7-3-12(4-8-14)16-17(18)19-11-20(16)13-5-9-15(10-6-13)25(21,22)23;/h3-11H,2H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyOIWAXJTYSRPHDH-UHFFFAOYSA-M
XLogP0.50
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonamide;hydride
CID 173089780
4-[4-chloro-5-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]-N-dimethoxyphosphorylbenzenesulfonamide
CID 90946603
1-(4-ethoxyphenyl)benzimidazole
CID 175001446
4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate
CID 20595015
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
dipotassium;4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide
CID 10347160
[6-[4-chloro-5-(3,5-diethoxyphenyl)imidazol-1-yl]-3-pyridinyl]methanesulfinate
CID 174646119
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
4-ethoxybenzenesulfonic acid
CID 7013020
N-(3-chloroquinoxalin-2-yl)-4-ethoxybenzenesulfonamide
CID 2410711

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate?
The IUPAC name of sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate (CID 23702360) is sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate.
What is the SMILES notation for sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate?
The canonical SMILES for sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate is CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate?
The InChIKey is OIWAXJTYSRPHDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClN2O4S.Na/c1-2-24-14-7-3-12(4-8-14)16-17(18)19-11-20(16)13-5-9-15(10-6-13)25(21,22)23;/h3-11H,2H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate?
sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate has a molecular weight of 400.82 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-chloro-5-(4-ethoxyphenyl)imidazol-1-yl]benzenesulfonate is sourced from PubChem (CID 23702360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).