6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide

C22H19BrO5S2 — CID 10744203

IUPAC6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide
SMILESCCC(C)c1ccc2c(c1)S(=O)(=O)c1ccccc1S(=O)(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C22H19BrO5S2/c1-3-14(2)15-8-10-17-21(12-15)29(24,25)19-6-4-5-7-20(19)30(26,27)22-13-16(23)9-11-18(22)28-17/h4-14H,3H2,1-2H3
InChIKeyZZNWDMPXDAQBOZ-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.73
Rot. Bonds2

About 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide

6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide (PubChem CID 10744203) has the molecular formula C22H19BrO5S2 and a molecular weight of 507.43 g/mol. Its IUPAC name is 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide.

Molecular Properties

Compound Name6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide
PubChem CID10744203
Molecular FormulaC22H19BrO5S2
Molecular Weight507.43 g/mol
Exact Mass505.99
IUPAC Name6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide
SMILESCCC(C)c1ccc2c(c1)S(=O)(=O)c1ccccc1S(=O)(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C22H19BrO5S2/c1-3-14(2)15-8-10-17-21(12-15)29(24,25)19-6-4-5-7-20(19)30(26,27)22-13-16(23)9-11-18(22)28-17/h4-14H,3H2,1-2H3
InChIKeyZZNWDMPXDAQBOZ-UHFFFAOYSA-N
XLogP5.73
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide with MolForge

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Related Compounds

6-bromo-19-butan-2-yl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene
CID 10836963
6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide?
The IUPAC name of 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide (CID 10744203) is 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide.
What is the SMILES notation for 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide?
The canonical SMILES for 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide is CCC(C)c1ccc2c(c1)S(=O)(=O)c1ccccc1S(=O)(=O)c1cc(Br)ccc1O2.
What is the InChIKey of 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide?
The InChIKey is ZZNWDMPXDAQBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO5S2/c1-3-14(2)15-8-10-17-21(12-15)29(24,25)19-6-4-5-7-20(19)30(26,27)22-13-16(23)9-11-18(22)28-17/h4-14H,3H2,1-2H3.
What are the key properties of 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide?
6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide has a molecular weight of 507.43 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide is sourced from PubChem (CID 10744203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).