3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid

C15H16NO6S3+ — CID 123860430

IUPAC3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid
SMILESCC[n+]1c(C)sc2c3ccc(S(=O)(=O)O)cc3c(S(=O)(=O)OC)cc21
InChIInChI=1S/C15H15NO6S3/c1-4-16-9(2)23-15-11-6-5-10(24(17,18)19)7-12(11)14(8-13(15)16)25(20,21)22-3/h5-8H,4H2,1-3H3/p+1
InChIKeyLMKGRDWQFAURIK-UHFFFAOYSA-O
MW402.50 g/mol
LogP2.25
Rot. Bonds4

About 3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid

3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid (PubChem CID 123860430) has the molecular formula C15H16NO6S3+ and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid
PubChem CID123860430
Molecular FormulaC15H16NO6S3+
Molecular Weight402.50 g/mol
Exact Mass402.01
IUPAC Name3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid
SMILESCC[n+]1c(C)sc2c3ccc(S(=O)(=O)O)cc3c(S(=O)(=O)OC)cc21
InChIInChI=1S/C15H15NO6S3/c1-4-16-9(2)23-15-11-6-5-10(24(17,18)19)7-12(11)14(8-13(15)16)25(20,21)22-3/h5-8H,4H2,1-3H3/p+1
InChIKeyLMKGRDWQFAURIK-UHFFFAOYSA-O
XLogP2.25
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid?
The IUPAC name of 3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid (CID 123860430) is 3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid.
What is the SMILES notation for 3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid?
The canonical SMILES for 3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid is CC[n+]1c(C)sc2c3ccc(S(=O)(=O)O)cc3c(S(=O)(=O)OC)cc21.
What is the InChIKey of 3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid?
The InChIKey is LMKGRDWQFAURIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15NO6S3/c1-4-16-9(2)23-15-11-6-5-10(24(17,18)19)7-12(11)14(8-13(15)16)25(20,21)22-3/h5-8H,4H2,1-3H3/p+1.
What are the key properties of 3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid?
3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid has a molecular weight of 402.50 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxysulfonyl-2-methylbenzo[g][1,3]benzothiazol-3-ium-7-sulfonic acid is sourced from PubChem (CID 123860430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).