4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide

C12H13N3O4S3 — CID 121003354

IUPAC4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide
SMILESNc1cc(Sc2ccccc2)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIInChI=1S/C12H13N3O4S3/c13-9-6-10(20-8-4-2-1-3-5-8)12(22(15,18)19)7-11(9)21(14,16)17/h1-7H,13H2,(H2,14,16,17)(H2,15,18,19)
InChIKeyXBJCGFYGHHAPEY-UHFFFAOYSA-N
MW359.45 g/mol
LogP0.71
Rot. Bonds4

About 4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide

4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide (PubChem CID 121003354) has the molecular formula C12H13N3O4S3 and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide
PubChem CID121003354
Molecular FormulaC12H13N3O4S3
Molecular Weight359.45 g/mol
Exact Mass359.01
IUPAC Name4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide
SMILESNc1cc(Sc2ccccc2)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIInChI=1S/C12H13N3O4S3/c13-9-6-10(20-8-4-2-1-3-5-8)12(22(15,18)19)7-11(9)21(14,16)17/h1-7H,13H2,(H2,14,16,17)(H2,15,18,19)
InChIKeyXBJCGFYGHHAPEY-UHFFFAOYSA-N
XLogP0.71
TPSA146.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide?
The IUPAC name of 4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide (CID 121003354) is 4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide.
What is the SMILES notation for 4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide?
The canonical SMILES for 4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide is Nc1cc(Sc2ccccc2)c(S(N)(=O)=O)cc1S(N)(=O)=O.
What is the InChIKey of 4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide?
The InChIKey is XBJCGFYGHHAPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S3/c13-9-6-10(20-8-4-2-1-3-5-8)12(22(15,18)19)7-11(9)21(14,16)17/h1-7H,13H2,(H2,14,16,17)(H2,15,18,19).
What are the key properties of 4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide?
4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide has a molecular weight of 359.45 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide is sourced from PubChem (CID 121003354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).