(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate

C14H15NO6S2 — CID 31066432

IUPAC(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H15NO6S2/c1-2-20-13-8-3-4-9-14(13)21-23(18,19)12-7-5-6-11(10-12)22(15,16)17/h3-10H,2H2,1H3,(H2,15,16,17)
InChIKeyPPTNBXYKKUGTOQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.50
Rot. Bonds6

About (2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate

(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate (PubChem CID 31066432) has the molecular formula C14H15NO6S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
PubChem CID31066432
Molecular FormulaC14H15NO6S2
Molecular Weight357.41 g/mol
Exact Mass357.03
IUPAC Name(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H15NO6S2/c1-2-20-13-8-3-4-9-14(13)21-23(18,19)12-7-5-6-11(10-12)22(15,16)17/h3-10H,2H2,1H3,(H2,15,16,17)
InChIKeyPPTNBXYKKUGTOQ-UHFFFAOYSA-N
XLogP1.50
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066756
(2-amino-2-oxoethyl) 3-(2-ethoxyphenoxy)sulfonylbenzoate
CID 7488627
[2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate
CID 31110062
(2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate
CID 26948950
(2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26948912
(2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate
CID 4851561
(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39619436
(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942
benzene-1,3-disulfonamide
CID 3090044
4-bromo-3-ethoxybenzenesulfonamide
CID 47000870
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
4-ethoxy-3-fluorobenzenesulfonamide
CID 43164444

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate?
The IUPAC name of (2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate (CID 31066432) is (2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate.
What is the SMILES notation for (2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate?
The canonical SMILES for (2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate is CCOc1ccccc1OS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of (2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate?
The InChIKey is PPTNBXYKKUGTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S2/c1-2-20-13-8-3-4-9-14(13)21-23(18,19)12-7-5-6-11(10-12)22(15,16)17/h3-10H,2H2,1H3,(H2,15,16,17).
What are the key properties of (2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate?
(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate has a molecular weight of 357.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate is sourced from PubChem (CID 31066432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).