7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C38H44O4S4 — CID 58411040

IUPAC7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCS(=O)(=O)c1cc2c(ccc3c2ccc2c4ccc5sc(S(=O)(=O)CCCCCCCC)cc5c4ccc32)s1
InChIInChI=1S/C38H44O4S4/c1-3-5-7-9-11-13-23-45(39,40)37-25-33-31-17-15-28-27(29(31)19-21-35(33)43-37)16-18-32-30(28)20-22-36-34(32)26-38(44-36)46(41,42)24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyLLLYYKVZTVFVRF-UHFFFAOYSA-N
MW693.03 g/mol
LogP11.84
Rot. Bonds16

About 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 58411040) has the molecular formula C38H44O4S4 and a molecular weight of 693.03 g/mol. Its IUPAC name is 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID58411040
Molecular FormulaC38H44O4S4
Molecular Weight693.03 g/mol
Exact Mass692.21
IUPAC Name7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCS(=O)(=O)c1cc2c(ccc3c2ccc2c4ccc5sc(S(=O)(=O)CCCCCCCC)cc5c4ccc32)s1
InChIInChI=1S/C38H44O4S4/c1-3-5-7-9-11-13-23-45(39,40)37-25-33-31-17-15-28-27(29(31)19-21-35(33)43-37)16-18-32-30(28)20-22-36-34(32)26-38(44-36)46(41,42)24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyLLLYYKVZTVFVRF-UHFFFAOYSA-N
XLogP11.84
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.03
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 58411040) is 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CCCCCCCCS(=O)(=O)c1cc2c(ccc3c2ccc2c4ccc5sc(S(=O)(=O)CCCCCCCC)cc5c4ccc32)s1.
What is the InChIKey of 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is LLLYYKVZTVFVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O4S4/c1-3-5-7-9-11-13-23-45(39,40)37-25-33-31-17-15-28-27(29(31)19-21-35(33)43-37)16-18-32-30(28)20-22-36-34(32)26-38(44-36)46(41,42)24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3.
What are the key properties of 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 693.03 g/mol, XLogP of 11.84, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-bis(octylsulfonyl)-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 58411040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).