4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate

C68H32N13O45S18-9 — CID 159305976

IUPAC4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate
SMILESO=[N+]([O-])c1c(S(=O)(=O)[O-])sc2ccccc12.O=[N+]([O-])c1ccc2cc(S(=O)(=O)[O-])sc2c1.O=[N+]([O-])c1ccc2nc(S(=O)(=O)[O-])sc2c1.O=[N+]([O-])c1ccc2sc(S(=O)(=O)[O-])cc2c1.O=[N+]([O-])c1ccc2sc(S(=O)(=O)[O-])nc2c1.O=[N+]([O-])c1cccc2cc(S(=O)(=O)[O-])sc12.O=[N+]([O-])c1cccc2nc(S(=O)(=O)[O-])sc12.O=[N+]([O-])c1cccc2sc(S(=O)(=O)[O-])cc12.O=[N+]([O-])c1cccc2sc(S(=O)(=O)[O-])nc12
InChIInChI=1S/5C8H5NO5S2.4C7H4N2O5S2/c10-9(11)6-1-2-7-5(3-6)4-8(15-7)16(12,13)14;10-9(11)6-2-1-5-3-8(16(12,13)14)15-7(5)4-6;10-9(11)6-2-1-3-7-5(6)4-8(15-7)16(12,13)14;10-9(11)6-3-1-2-5-4-7(15-8(5)6)16(12,13)14;10-9(11)7-5-3-1-2-4-6(5)15-8(7)16(12,13)14;10-9(11)4-1-2-6-5(3-4)8-7(15-6)16(12,13)14;10-9(11)4-1-2-5-6(3-4)15-7(8-5)16(12,13)14;10-9(11)4-2-1-3-5-6(4)8-7(15-5)16(12,13)14;10-9(11)5-3-1-2-4-6(5)15-7(8-4)16(12,13)14/h5*1-4H,(H,12,13,14);4*1-3H,(H,12,13,14)/p-9
InChIKeyLBXQIJAMKRMCQR-UHFFFAOYSA-E
MW2328.26 g/mol
LogP13.00
Rot. Bonds18

About 4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate

4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate (PubChem CID 159305976) has the molecular formula C68H32N13O45S18-9 and a molecular weight of 2328.26 g/mol. Its IUPAC name is 4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate.

Molecular Properties

Compound Name4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate
PubChem CID159305976
Molecular FormulaC68H32N13O45S18-9
Molecular Weight2328.26 g/mol
Exact Mass2325.56
IUPAC Name4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate
SMILESO=[N+]([O-])c1c(S(=O)(=O)[O-])sc2ccccc12.O=[N+]([O-])c1ccc2cc(S(=O)(=O)[O-])sc2c1.O=[N+]([O-])c1ccc2nc(S(=O)(=O)[O-])sc2c1.O=[N+]([O-])c1ccc2sc(S(=O)(=O)[O-])cc2c1.O=[N+]([O-])c1ccc2sc(S(=O)(=O)[O-])nc2c1.O=[N+]([O-])c1cccc2cc(S(=O)(=O)[O-])sc12.O=[N+]([O-])c1cccc2nc(S(=O)(=O)[O-])sc12.O=[N+]([O-])c1cccc2sc(S(=O)(=O)[O-])cc12.O=[N+]([O-])c1cccc2sc(S(=O)(=O)[O-])nc12
InChIInChI=1S/5C8H5NO5S2.4C7H4N2O5S2/c10-9(11)6-1-2-7-5(3-6)4-8(15-7)16(12,13)14;10-9(11)6-2-1-5-3-8(16(12,13)14)15-7(5)4-6;10-9(11)6-2-1-3-7-5(6)4-8(15-7)16(12,13)14;10-9(11)6-3-1-2-5-4-7(15-8(5)6)16(12,13)14;10-9(11)7-5-3-1-2-4-6(5)15-8(7)16(12,13)14;10-9(11)4-1-2-6-5(3-4)8-7(15-6)16(12,13)14;10-9(11)4-1-2-5-6(3-4)15-7(8-5)16(12,13)14;10-9(11)4-2-1-3-5-6(4)8-7(15-5)16(12,13)14;10-9(11)5-3-1-2-4-6(5)15-7(8-4)16(12,13)14/h5*1-4H,(H,12,13,14);4*1-3H,(H,12,13,14)/p-9
InChIKeyLBXQIJAMKRMCQR-UHFFFAOYSA-E
XLogP13.00
TPSA954.62 Ų
H-Bond Donors
H-Bond Acceptors58
Rotatable Bonds18
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002328.26
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate?
The IUPAC name of 4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate (CID 159305976) is 4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate.
What is the SMILES notation for 4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate?
The canonical SMILES for 4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate is O=[N+]([O-])c1c(S(=O)(=O)[O-])sc2ccccc12.O=[N+]([O-])c1ccc2cc(S(=O)(=O)[O-])sc2c1.O=[N+]([O-])c1ccc2nc(S(=O)(=O)[O-])sc2c1.O=[N+]([O-])c1ccc2sc(S(=O)(=O)[O-])cc2c1.O=[N+]([O-])c1ccc2sc(S(=O)(=O)[O-])nc2c1.O=[N+]([O-])c1cccc2cc(S(=O)(=O)[O-])sc12.O=[N+]([O-])c1cccc2nc(S(=O)(=O)[O-])sc12.O=[N+]([O-])c1cccc2sc(S(=O)(=O)[O-])cc12.O=[N+]([O-])c1cccc2sc(S(=O)(=O)[O-])nc12.
What is the InChIKey of 4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate?
The InChIKey is LBXQIJAMKRMCQR-UHFFFAOYSA-E. The full InChI is InChI=1S/5C8H5NO5S2.4C7H4N2O5S2/c10-9(11)6-1-2-7-5(3-6)4-8(15-7)16(12,13)14;10-9(11)6-2-1-5-3-8(16(12,13)14)15-7(5)4-6;10-9(11)6-2-1-3-7-5(6)4-8(15-7)16(12,13)14;10-9(11)6-3-1-2-5-4-7(15-8(5)6)16(12,13)14;10-9(11)7-5-3-1-2-4-6(5)15-8(7)16(12,13)14;10-9(11)4-1-2-6-5(3-4)8-7(15-6)16(12,13)14;10-9(11)4-1-2-5-6(3-4)15-7(8-5)16(12,13)14;10-9(11)4-2-1-3-5-6(4)8-7(15-5)16(12,13)14;10-9(11)5-3-1-2-4-6(5)15-7(8-4)16(12,13)14/h5*1-4H,(H,12,13,14);4*1-3H,(H,12,13,14)/p-9.
What are the key properties of 4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate?
4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate has a molecular weight of 2328.26 g/mol, XLogP of 13.00, 18 rotatable bonds, 0 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,3-benzothiazole-2-sulfonate;5-nitro-1,3-benzothiazole-2-sulfonate;6-nitro-1,3-benzothiazole-2-sulfonate;7-nitro-1,3-benzothiazole-2-sulfonate;3-nitro-1-benzothiophene-2-sulfonate;4-nitro-1-benzothiophene-2-sulfonate;5-nitro-1-benzothiophene-2-sulfonate;6-nitro-1-benzothiophene-2-sulfonate;7-nitro-1-benzothiophene-2-sulfonate is sourced from PubChem (CID 159305976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).