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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid

C32H19ClN8O5S2 — CID 135973963

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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c3[nH]c(c2c1S(=O)(=O)Cl)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3
InChIInChI=1S/C32H19ClN8O5S2/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/h1-14H,(H,44,45,46)(H4,34,35,36,37,38,39,40,41)
InChIKeyAMNSPWMYUYXFPL-UHFFFAOYSA-N
MW695.14 g/mol
LogP4.90
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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid (PubChem CID 135973963) has the molecular formula C32H19ClN8O5S2 and a molecular weight of 695.14 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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid
PubChem CID135973963
Molecular FormulaC32H19ClN8O5S2
Molecular Weight695.14 g/mol
Exact Mass694.06
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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c3[nH]c(c2c1S(=O)(=O)Cl)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3
InChIInChI=1S/C32H19ClN8O5S2/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/h1-14H,(H,44,45,46)(H4,34,35,36,37,38,39,40,41)
InChIKeyAMNSPWMYUYXFPL-UHFFFAOYSA-N
XLogP4.90
TPSA201.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.14
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid with MolForge

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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]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22,24,26,28,30,32,35-nonadecaene-5,17-disulfonic acid
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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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid (CID 135973963) 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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid is O=S(=O)(O)c1ccc2c3[nH]c(c2c1S(=O)(=O)Cl)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3.
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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid?
The InChIKey is AMNSPWMYUYXFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19ClN8O5S2/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/h1-14H,(H,44,45,46)(H4,34,35,36,37,38,39,40,41).
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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid has a molecular weight of 695.14 g/mol, XLogP of 4.90, 2 rotatable bonds, 5 hydrogen bond donors, and 8 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]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-6-sulfonic acid is sourced from PubChem (CID 135973963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).