(15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite

C28H10Cl2N2O10S2-2 — CID 59236818

IUPAC(15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite
SMILESO=c1c2ccccc2c(=O)c2c1c(OS(=O)[O-])c(Cl)c1[nH]c3c([nH]c12)c(Cl)c(OS(=O)[O-])c1c(=O)c2ccccc2c(=O)c13
InChIInChI=1S/C28H12Cl2N2O10S2/c29-17-21-19(13-15(27(17)41-43(37)38)25(35)11-7-3-1-5-9(11)23(13)33)31-22-18(30)28(42-44(39)40)16-14(20(22)32-21)24(34)10-6-2-4-8-12(10)26(16)36/h1-8,31-32H,(H,37,38)(H,39,40)/p-2
InChIKeyMFAYCMVMYIADBJ-UHFFFAOYSA-L
MW669.43 g/mol
LogP3.79
Rot. Bonds4

About (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite

(15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite (PubChem CID 59236818) has the molecular formula C28H10Cl2N2O10S2-2 and a molecular weight of 669.43 g/mol. Its IUPAC name is (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite.

Molecular Properties

Compound Name(15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite
PubChem CID59236818
Molecular FormulaC28H10Cl2N2O10S2-2
Molecular Weight669.43 g/mol
Exact Mass667.92
IUPAC Name(15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite
SMILESO=c1c2ccccc2c(=O)c2c1c(OS(=O)[O-])c(Cl)c1[nH]c3c([nH]c12)c(Cl)c(OS(=O)[O-])c1c(=O)c2ccccc2c(=O)c13
InChIInChI=1S/C28H12Cl2N2O10S2/c29-17-21-19(13-15(27(17)41-43(37)38)25(35)11-7-3-1-5-9(11)23(13)33)31-22-18(30)28(42-44(39)40)16-14(20(22)32-21)24(34)10-6-2-4-8-12(10)26(16)36/h1-8,31-32H,(H,37,38)(H,39,40)/p-2
InChIKeyMFAYCMVMYIADBJ-UHFFFAOYSA-L
XLogP3.79
TPSA198.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite with MolForge

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Related Compounds

14,29-diamino-15,30-dichloro-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
CID 71301163
(2,6-dichlorophenyl) sulfite
CID 57114044
18,31,44-triazapentadecacyclo[30.27.0.02,30.03,19.04,17.07,16.09,14.020,29.022,27.033,42.035,40.043,59.045,58.046,55.048,53]nonapentaconta-1(59),2,4(17),5,7(16),9,11,13,19,22,24,26,29,32,35,37,39,42,45(58),46(55),48,50,52,56-tetracosaene-8,15,21,28,34,41,47,54-octone
CID 91809073
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene-9,18,21-trione
CID 42643402
5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3(16),4(13),6(11),7,9,14,18,21,23,25,28-dodecaene-8,30-disulfonic acid
CID 23399415
7-methyl-9-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene-12,19,22,29-tetrone
CID 19431832
2,3-diphenyl-1,4-dihydronaphtho[3,2-g]quinoxaline-5,6,11,12-tetrone
CID 15134072
(2-methylnaphthalen-1-yl) sulfite
CID 57254590
14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
CID 20679827
14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
CID 22280983
phenyl sulfite
CID 14972829
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;ethane
CID 90828687

Frequently Asked Questions

What is the IUPAC name of (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite?
The IUPAC name of (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite (CID 59236818) is (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite.
What is the SMILES notation for (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite?
The canonical SMILES for (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite is O=c1c2ccccc2c(=O)c2c1c(OS(=O)[O-])c(Cl)c1[nH]c3c([nH]c12)c(Cl)c(OS(=O)[O-])c1c(=O)c2ccccc2c(=O)c13.
What is the InChIKey of (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite?
The InChIKey is MFAYCMVMYIADBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H12Cl2N2O10S2/c29-17-21-19(13-15(27(17)41-43(37)38)25(35)11-7-3-1-5-9(11)23(13)33)31-22-18(30)28(42-44(39)40)16-14(20(22)32-21)24(34)10-6-2-4-8-12(10)26(16)36/h1-8,31-32H,(H,37,38)(H,39,40)/p-2.
What are the key properties of (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite?
(15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite has a molecular weight of 669.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (15,30-dichloro-5,12,20,27-tetraoxo-29-sulfinatooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaen-14-yl) sulfite is sourced from PubChem (CID 59236818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).