(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate

C14H15NO6S2 — CID 31066756

IUPAC(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
SMILESCCOc1ccc(OS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C14H15NO6S2/c1-2-20-11-6-8-12(9-7-11)21-23(18,19)14-5-3-4-13(10-14)22(15,16)17/h3-10H,2H2,1H3,(H2,15,16,17)
InChIKeyCJKOUPNMHWBNRA-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.50
Rot. Bonds6

About (4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate

(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate (PubChem CID 31066756) has the molecular formula C14H15NO6S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is (4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
PubChem CID31066756
Molecular FormulaC14H15NO6S2
Molecular Weight357.41 g/mol
Exact Mass357.03
IUPAC Name(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
SMILESCCOc1ccc(OS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C14H15NO6S2/c1-2-20-11-6-8-12(9-7-11)21-23(18,19)14-5-3-4-13(10-14)22(15,16)17/h3-10H,2H2,1H3,(H2,15,16,17)
InChIKeyCJKOUPNMHWBNRA-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

(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432
naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
(3-ethoxyphenyl) 3,4-diaminobenzenesulfonate
CID 23347991
benzene-1,3-disulfonamide
CID 3090044
3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide
CID 55681739
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
ethyl 4-(3-bromophenyl)sulfonyloxybenzoate
CID 30326947
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
3-(5-ethoxy-1H-indazol-3-yl)benzenesulfonamide
CID 71682141
[3-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126207081
4-(4-ethoxyphenyl)-4-oxo-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 55641527
3-octadecoxybenzenesulfonamide
CID 142668832

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate?
The IUPAC name of (4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate (CID 31066756) is (4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate.
What is the SMILES notation for (4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate?
The canonical SMILES for (4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate is CCOc1ccc(OS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate?
The InChIKey is CJKOUPNMHWBNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S2/c1-2-20-11-6-8-12(9-7-11)21-23(18,19)14-5-3-4-13(10-14)22(15,16)17/h3-10H,2H2,1H3,(H2,15,16,17).
What are the key properties of (4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate?
(4-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 (4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate is sourced from PubChem (CID 31066756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).