(2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate

C18H16N2O6S2 — CID 57201920

IUPAC(2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)Oc2ccccc2S(=O)(=O)Oc2ccccc2)c(N)c1
InChIInChI=1S/C18H16N2O6S2/c19-13-10-11-17(15(20)12-13)27(21,22)26-16-8-4-5-9-18(16)28(23,24)25-14-6-2-1-3-7-14/h1-12H,19-20H2
InChIKeyJIXBJNMNAXDWCC-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.39
Rot. Bonds6

About (2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate

(2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate (PubChem CID 57201920) has the molecular formula C18H16N2O6S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate.

Molecular Properties

Compound Name(2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate
PubChem CID57201920
Molecular FormulaC18H16N2O6S2
Molecular Weight420.47 g/mol
Exact Mass420.04
IUPAC Name(2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)Oc2ccccc2S(=O)(=O)Oc2ccccc2)c(N)c1
InChIInChI=1S/C18H16N2O6S2/c19-13-10-11-17(15(20)12-13)27(21,22)26-16-8-4-5-9-18(16)28(23,24)25-14-6-2-1-3-7-14/h1-12H,19-20H2
InChIKeyJIXBJNMNAXDWCC-UHFFFAOYSA-N
XLogP2.39
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 2,5-diaminobenzenesulfonate
CID 148945769
(3-aminophenyl) 2-fluorobenzenesulfonate
CID 139996801
3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate
CID 175507273
[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate
CID 2749007
3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate
CID 175468408
(4-methylphenyl) 2-methoxybenzenesulfonate
CID 47104087
4-methylsulfonylbenzene-1,3-diamine
CID 67023137
2,4-diaminobenzenesulfonyl fluoride
CID 21409472
(8-aminonaphthalen-1-yl) benzenesulfonate
CID 160741097
phenyl 2-iodo-4-methylbenzenesulfonate
CID 174840201
CID 175222790
CID 175222790
sodium 2,4-diaminobenzenesulfonate
CID 23678866

Frequently Asked Questions

What is the IUPAC name of (2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate?
The IUPAC name of (2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate (CID 57201920) is (2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate.
What is the SMILES notation for (2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate?
The canonical SMILES for (2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate is Nc1ccc(S(=O)(=O)Oc2ccccc2S(=O)(=O)Oc2ccccc2)c(N)c1.
What is the InChIKey of (2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate?
The InChIKey is JIXBJNMNAXDWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S2/c19-13-10-11-17(15(20)12-13)27(21,22)26-16-8-4-5-9-18(16)28(23,24)25-14-6-2-1-3-7-14/h1-12H,19-20H2.
What are the key properties of (2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate?
(2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate has a molecular weight of 420.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxysulfonylphenyl) 2,4-diaminobenzenesulfonate is sourced from PubChem (CID 57201920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).