disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate

C11H5NNa2O5S2 — CID 18552939

IUPACdisodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate
SMILESO=C1Nc2c(S(=O)[O-])cc(S(=O)[O-])c3cccc1c23.[Na+].[Na+]
InChIInChI=1S/C11H7NO5S2.2Na/c13-11-6-3-1-2-5-7(18(14)15)4-8(19(16)17)10(12-11)9(5)6;;/h1-4H,(H,12,13)(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyGBKZVDVNFHGPEJ-UHFFFAOYSA-L
MW341.28 g/mol
LogP-5.11
Rot. Bonds2

About disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate

disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate (PubChem CID 18552939) has the molecular formula C11H5NNa2O5S2 and a molecular weight of 341.28 g/mol. Its IUPAC name is disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate.

Molecular Properties

Compound Namedisodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate
PubChem CID18552939
Molecular FormulaC11H5NNa2O5S2
Molecular Weight341.28 g/mol
Exact Mass340.94
IUPAC Namedisodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate
SMILESO=C1Nc2c(S(=O)[O-])cc(S(=O)[O-])c3cccc1c23.[Na+].[Na+]
InChIInChI=1S/C11H7NO5S2.2Na/c13-11-6-3-1-2-5-7(18(14)15)4-8(19(16)17)10(12-11)9(5)6;;/h1-4H,(H,12,13)(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyGBKZVDVNFHGPEJ-UHFFFAOYSA-L
XLogP-5.11
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 5-5.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-propyl-1H-benzo[cd]indole-6-sulfonamide
CID 1820382
N-methyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 812408
3-Oxo-2-azatricyclo(6.3.1.0,4,12)dodeca-1(12),4,6,8,10-pentaene-9-sulfonyl chloride
CID 3138191
N-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 755374
2-Oxo-1,2-dihydro-benzo[cd]indole-6,8-disulfonic acid bis-methylamide
CID 1110213
2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 697173
N,N'-dibutyl-2-oxo-1,2-dihydrobenzo[cd]indole-6,8-disulfonamide
CID 2055104
3-oxo-N9,N11-bis(2,4,6-trimethylphenyl)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene-9,11-disulfonamide
CID 2269779
2-Oxo-1,2-dihydrobenzo[cd]indole-6-sulfonic acid
CID 7013234
2-oxo-N-phenyl-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 711234
2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid
CID 3536948
N9,N11-bis[1-(adamantan-2-yl)ethyl]-3-oxo-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene-9,11-disulfonamide
CID 4429608

Frequently Asked Questions

What is the IUPAC name of disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate?
The IUPAC name of disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate (CID 18552939) is disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate.
What is the SMILES notation for disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate?
The canonical SMILES for disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate is O=C1Nc2c(S(=O)[O-])cc(S(=O)[O-])c3cccc1c23.[Na+].[Na+].
What is the InChIKey of disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate?
The InChIKey is GBKZVDVNFHGPEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H7NO5S2.2Na/c13-11-6-3-1-2-5-7(18(14)15)4-8(19(16)17)10(12-11)9(5)6;;/h1-4H,(H,12,13)(H,14,15)(H,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate?
disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate has a molecular weight of 341.28 g/mol, XLogP of -5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-oxo-1H-benzo[cd]indole-6,8-disulfinate is sourced from PubChem (CID 18552939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).