sodium triiodomethanesulfonate

CI3NaO3S — CID 157469024

IUPACsodium triiodomethanesulfonate
SMILESO=S(=O)([O-])C(I)(I)I.[Na+]
InChIInChI=1S/CHI3O3S.Na/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1
InChIKeyBUUQCRMSEDVOCS-UHFFFAOYSA-M
MW495.78 g/mol
LogP-1.55
Rot. Bonds1

About sodium triiodomethanesulfonate

sodium triiodomethanesulfonate (PubChem CID 157469024) has the molecular formula CI3NaO3S and a molecular weight of 495.78 g/mol. Its IUPAC name is sodium triiodomethanesulfonate.

Molecular Properties

Compound Namesodium triiodomethanesulfonate
PubChem CID157469024
Molecular FormulaCI3NaO3S
Molecular Weight495.78 g/mol
Exact Mass495.66
IUPAC Namesodium triiodomethanesulfonate
SMILESO=S(=O)([O-])C(I)(I)I.[Na+]
InChIInChI=1S/CHI3O3S.Na/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1
InChIKeyBUUQCRMSEDVOCS-UHFFFAOYSA-M
XLogP-1.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.78
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium triiodomethanesulfonate?
The IUPAC name of sodium triiodomethanesulfonate (CID 157469024) is sodium triiodomethanesulfonate.
What is the SMILES notation for sodium triiodomethanesulfonate?
The canonical SMILES for sodium triiodomethanesulfonate is O=S(=O)([O-])C(I)(I)I.[Na+].
What is the InChIKey of sodium triiodomethanesulfonate?
The InChIKey is BUUQCRMSEDVOCS-UHFFFAOYSA-M. The full InChI is InChI=1S/CHI3O3S.Na/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium triiodomethanesulfonate?
sodium triiodomethanesulfonate has a molecular weight of 495.78 g/mol, XLogP of -1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium triiodomethanesulfonate is sourced from PubChem (CID 157469024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).