CID 68601834

C12H12BN2O6S2 — CID 68601834

IUPAC—
SMILESNS(=O)(=O)c1cccc(O[B]Oc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C12H12BN2O6S2/c14-22(16,17)11-5-1-3-9(7-11)20-13-21-10-4-2-6-12(8-10)23(15,18)19/h1-8H,(H2,14,16,17)(H2,15,18,19)
InChIKeyJANDUETULHDESB-UHFFFAOYSA-N
MW355.18 g/mol
LogP-0.03
Rot. Bonds6

About CID 68601834

CID 68601834 (PubChem CID 68601834) has the molecular formula C12H12BN2O6S2 and a molecular weight of 355.18 g/mol.

Molecular Properties

Compound NameCID 68601834
PubChem CID68601834
Molecular FormulaC12H12BN2O6S2
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name—
SMILESNS(=O)(=O)c1cccc(O[B]Oc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C12H12BN2O6S2/c14-22(16,17)11-5-1-3-9(7-11)20-13-21-10-4-2-6-12(8-10)23(15,18)19/h1-8H,(H2,14,16,17)(H2,15,18,19)
InChIKeyJANDUETULHDESB-UHFFFAOYSA-N
XLogP-0.03
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxybenzenesulfonamide
CID 14763060
3-methoxybenzenesulfonamide;hydrochloride
CID 141115301
benzene-1,3-disulfonamide
CID 3090044
3-prop-2-enoxybenzenesulfonamide
CID 71302797
(3-sulfamoylphenyl) cyclopropanecarboxylate
CID 175230114
3-octadecoxybenzenesulfonamide
CID 142668832
3-iodobenzenesulfonamide
CID 11219806
3-methylbenzenesulfonamide
CID 69347063
3-N-methoxybenzene-1,3-disulfonamide
CID 60713608
potassium 3-chlorobenzenesulfonamide
CID 19353487
3-methylsulfonylbenzenesulfonamide;hydrochloride
CID 172691071
N,N-dimethyl-4-(3-sulfamoylphenoxy)benzamide
CID 174161288

Frequently Asked Questions

What is the IUPAC name of CID 68601834?
The IUPAC name of CID 68601834 (CID 68601834) is not available.
What is the SMILES notation for CID 68601834?
The canonical SMILES for CID 68601834 is NS(=O)(=O)c1cccc(O[B]Oc2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of CID 68601834?
The InChIKey is JANDUETULHDESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN2O6S2/c14-22(16,17)11-5-1-3-9(7-11)20-13-21-10-4-2-6-12(8-10)23(15,18)19/h1-8H,(H2,14,16,17)(H2,15,18,19).
What are the key properties of CID 68601834?
CID 68601834 has a molecular weight of 355.18 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68601834 is sourced from PubChem (CID 68601834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).