CID 172832432

C13H12NaO6S2 — CID 172832432

IUPAC—
SMILESCc1ccc(S(=O)(=O)OOS(=O)(=O)c2ccccc2)cc1.[Na]
InChIInChI=1S/C13H12O6S2.Na/c1-11-7-9-13(10-8-11)21(16,17)19-18-20(14,15)12-5-3-2-4-6-12;/h2-10H,1H3;
InChIKeyVROSAUPILSBXTL-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.64
Rot. Bonds5

About CID 172832432

CID 172832432 (PubChem CID 172832432) has the molecular formula C13H12NaO6S2 and a molecular weight of 351.36 g/mol.

Molecular Properties

Compound NameCID 172832432
PubChem CID172832432
Molecular FormulaC13H12NaO6S2
Molecular Weight351.36 g/mol
Exact Mass351.00
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)OOS(=O)(=O)c2ccccc2)cc1.[Na]
InChIInChI=1S/C13H12O6S2.Na/c1-11-7-9-13(10-8-11)21(16,17)19-18-20(14,15)12-5-3-2-4-6-12;/h2-10H,1H3;
InChIKeyVROSAUPILSBXTL-UHFFFAOYSA-N
XLogP1.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze CID 172832432 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

silyloxy 4-methylbenzenesulfonate
CID 131716836
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
diphenylalumanyl 4-methylbenzenesulfonate
CID 139725088
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene
CID 153470186
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
tris(4-methylphenyl)-phenyl-λ4-sulfane
CID 70223944
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
pyridin-1-ium-1-yl 4-methylbenzenesulfonate
CID 14967159

Frequently Asked Questions

What is the IUPAC name of CID 172832432?
The IUPAC name of CID 172832432 (CID 172832432) is not available.
What is the SMILES notation for CID 172832432?
The canonical SMILES for CID 172832432 is Cc1ccc(S(=O)(=O)OOS(=O)(=O)c2ccccc2)cc1.[Na].
What is the InChIKey of CID 172832432?
The InChIKey is VROSAUPILSBXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S2.Na/c1-11-7-9-13(10-8-11)21(16,17)19-18-20(14,15)12-5-3-2-4-6-12;/h2-10H,1H3;.
What are the key properties of CID 172832432?
CID 172832432 has a molecular weight of 351.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172832432 is sourced from PubChem (CID 172832432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).