9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C42H46O6S2 — CID 118150998

IUPAC9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCCCCCCCCS(=O)(=O)c1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3cc(S(=O)(=O)CCCCCCCC)ccc3cc12
InChIInChI=1S/C42H46O6S2/c1-3-5-7-9-11-13-19-49(43,44)33-17-15-29-23-35-37-27-42-38(28-41(37)47-39(35)25-31(29)21-33)36-24-30-16-18-34(22-32(30)26-40(36)48-42)50(45,46)20-14-12-10-8-6-4-2/h15-18,21-28H,3-14,19-20H2,1-2H3
InChIKeyXYBAUUNQTBWSRO-UHFFFAOYSA-N
MW710.96 g/mol
LogP12.06
Rot. Bonds16

About 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 118150998) has the molecular formula C42H46O6S2 and a molecular weight of 710.96 g/mol. Its IUPAC name is 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID118150998
Molecular FormulaC42H46O6S2
Molecular Weight710.96 g/mol
Exact Mass710.27
IUPAC Name9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCCCCCCCCS(=O)(=O)c1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3cc(S(=O)(=O)CCCCCCCC)ccc3cc12
InChIInChI=1S/C42H46O6S2/c1-3-5-7-9-11-13-19-49(43,44)33-17-15-29-23-35-37-27-42-38(28-41(37)47-39(35)25-31(29)21-33)36-24-30-16-18-34(22-32(30)26-40(36)48-42)50(45,46)20-14-12-10-8-6-4-2/h15-18,21-28H,3-14,19-20H2,1-2H3
InChIKeyXYBAUUNQTBWSRO-UHFFFAOYSA-N
XLogP12.06
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.96
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 118150998) is 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is CCCCCCCCS(=O)(=O)c1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3cc(S(=O)(=O)CCCCCCCC)ccc3cc12.
What is the InChIKey of 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is XYBAUUNQTBWSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O6S2/c1-3-5-7-9-11-13-19-49(43,44)33-17-15-29-23-35-37-27-42-38(28-41(37)47-39(35)25-31(29)21-33)36-24-30-16-18-34(22-32(30)26-40(36)48-42)50(45,46)20-14-12-10-8-6-4-2/h15-18,21-28H,3-14,19-20H2,1-2H3.
What are the key properties of 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 710.96 g/mol, XLogP of 12.06, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis(octylsulfonyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 118150998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).