disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate

C16H15NNa2O6S2 — CID 58783011

IUPACdisodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate
SMILESCCC(C)n1c2ccc(SOO[O-])cc2c2cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+]
InChIInChI=1S/C16H17NO6S2.2Na/c1-3-10(2)17-15-6-4-11(24-23-22-18)8-13(15)14-9-12(25(19,20)21)5-7-16(14)17;;/h4-10,18H,3H2,1-2H3,(H,19,20,21);;/q;2*+1/p-2
InChIKeyUAEXEEWVECREPR-UHFFFAOYSA-L
MW427.41 g/mol
LogP-3.09
Rot. Bonds6

About disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate

disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate (PubChem CID 58783011) has the molecular formula C16H15NNa2O6S2 and a molecular weight of 427.41 g/mol. Its IUPAC name is disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate.

Molecular Properties

Compound Namedisodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate
PubChem CID58783011
Molecular FormulaC16H15NNa2O6S2
Molecular Weight427.41 g/mol
Exact Mass427.01
IUPAC Namedisodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate
SMILESCCC(C)n1c2ccc(SOO[O-])cc2c2cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+]
InChIInChI=1S/C16H17NO6S2.2Na/c1-3-10(2)17-15-6-4-11(24-23-22-18)8-13(15)14-9-12(25(19,20)21)5-7-16(14)17;;/h4-10,18H,3H2,1-2H3,(H,19,20,21);;/q;2*+1/p-2
InChIKeyUAEXEEWVECREPR-UHFFFAOYSA-L
XLogP-3.09
TPSA103.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 5-3.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate?
The IUPAC name of disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate (CID 58783011) is disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate.
What is the SMILES notation for disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate?
The canonical SMILES for disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate is CCC(C)n1c2ccc(SOO[O-])cc2c2cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+].
What is the InChIKey of disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate?
The InChIKey is UAEXEEWVECREPR-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H17NO6S2.2Na/c1-3-10(2)17-15-6-4-11(24-23-22-18)8-13(15)14-9-12(25(19,20)21)5-7-16(14)17;;/h4-10,18H,3H2,1-2H3,(H,19,20,21);;/q;2*+1/p-2.
What are the key properties of disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate?
disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate has a molecular weight of 427.41 g/mol, XLogP of -3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate is sourced from PubChem (CID 58783011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).