5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid

C32H55ClN8O5S2 — CID 173299202

IUPAC5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid
SMILESO=S(=O)(O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1S(=O)(=O)Cl)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C32H55ClN8O5S2/c33-47(42,43)24-22(48(44,45)46)14-13-21-23(24)32-40-30-20-12-6-5-11-19(20)28(38-30)36-26-16-8-2-1-7-15(16)25(34-26)35-27-17-9-3-4-10-18(17)29(37-27)39-31(21)41-32/h15-32,34-41H,1-14H2,(H,44,45,46)
InChIKeyOKKOHWVYUDLIOB-UHFFFAOYSA-N
MW731.43 g/mol
LogP1.02
Rot. Bonds2

About 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid

5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid (PubChem CID 173299202) has the molecular formula C32H55ClN8O5S2 and a molecular weight of 731.43 g/mol. Its IUPAC name is 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid
PubChem CID173299202
Molecular FormulaC32H55ClN8O5S2
Molecular Weight731.43 g/mol
Exact Mass730.34
IUPAC Name5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid
SMILESO=S(=O)(O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1S(=O)(=O)Cl)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C32H55ClN8O5S2/c33-47(42,43)24-22(48(44,45)46)14-13-21-23(24)32-40-30-20-12-6-5-11-19(20)28(38-30)36-26-16-8-2-1-7-15(16)25(34-26)35-27-17-9-3-4-10-18(17)29(37-27)39-31(21)41-32/h15-32,34-41H,1-14H2,(H,44,45,46)
InChIKeyOKKOHWVYUDLIOB-UHFFFAOYSA-N
XLogP1.02
TPSA184.75 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.43
LogP ≤ 51.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid?
The IUPAC name of 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid (CID 173299202) is 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid.
What is the SMILES notation for 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid?
The canonical SMILES for 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid is O=S(=O)(O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1S(=O)(=O)Cl)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid?
The InChIKey is OKKOHWVYUDLIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55ClN8O5S2/c33-47(42,43)24-22(48(44,45)46)14-13-21-23(24)32-40-30-20-12-6-5-11-19(20)28(38-30)36-26-16-8-2-1-7-15(16)25(34-26)35-27-17-9-3-4-10-18(17)29(37-27)39-31(21)41-32/h15-32,34-41H,1-14H2,(H,44,45,46).
What are the key properties of 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid?
5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid has a molecular weight of 731.43 g/mol, XLogP of 1.02, 2 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6-sulfonic acid is sourced from PubChem (CID 173299202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).