[3-(benzenesulfonamido)phenyl] benzenesulfonate

C18H15NO5S2 — CID 12636918

IUPAC[3-(benzenesulfonamido)phenyl] benzenesulfonate
SMILESO=S(=O)(Nc1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C18H15NO5S2/c20-25(21,17-10-3-1-4-11-17)19-15-8-7-9-16(14-15)24-26(22,23)18-12-5-2-6-13-18/h1-14,19H
InChIKeyQCODZILBAMNIRQ-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.26
Rot. Bonds6

About [3-(benzenesulfonamido)phenyl] benzenesulfonate

[3-(benzenesulfonamido)phenyl] benzenesulfonate (PubChem CID 12636918) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is [3-(benzenesulfonamido)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-(benzenesulfonamido)phenyl] benzenesulfonate
PubChem CID12636918
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Name[3-(benzenesulfonamido)phenyl] benzenesulfonate
SMILESO=S(=O)(Nc1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C18H15NO5S2/c20-25(21,17-10-3-1-4-11-17)19-15-8-7-9-16(14-15)24-26(22,23)18-12-5-2-6-13-18/h1-14,19H
InChIKeyQCODZILBAMNIRQ-UHFFFAOYSA-N
XLogP3.26
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-methoxyphenyl)-N-(benzenesulfonyl)benzenesulfonamide
CID 3720867
Phenyl sulfanilate
CID 4426510
N-(3-Hydroxyphenyl)benzenesulphonamide
CID 97359
Benzenesulfonic acid, 2-amino-, phenyl ester
CID 109844
Cambridge id 6942771
CID 3473831
Cambridge id 5253068
CID 762696
4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 3796921
p-Toluenesulfonic acid 3-aminophenyl ester
CID 12636920
Benzenesulfonic acid, 3-amino-, phenyl ester
CID 83634
Phenol, 3-amino-, 1-benzenesulfonate
CID 117791
N-(3-methylsulfonyloxyphenyl)methanesulfonamide
CID 5324917
[4-[Benzenesulfonyl(fluoro)amino]phenyl] 4-fluorobenzenesulfonate
CID 123379296

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonamido)phenyl] benzenesulfonate?
The IUPAC name of [3-(benzenesulfonamido)phenyl] benzenesulfonate (CID 12636918) is [3-(benzenesulfonamido)phenyl] benzenesulfonate.
What is the SMILES notation for [3-(benzenesulfonamido)phenyl] benzenesulfonate?
The canonical SMILES for [3-(benzenesulfonamido)phenyl] benzenesulfonate is O=S(=O)(Nc1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonamido)phenyl] benzenesulfonate?
The InChIKey is QCODZILBAMNIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S2/c20-25(21,17-10-3-1-4-11-17)19-15-8-7-9-16(14-15)24-26(22,23)18-12-5-2-6-13-18/h1-14,19H.
What are the key properties of [3-(benzenesulfonamido)phenyl] benzenesulfonate?
[3-(benzenesulfonamido)phenyl] benzenesulfonate has a molecular weight of 389.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonamido)phenyl] benzenesulfonate is sourced from PubChem (CID 12636918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).