6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene

C32H38O6S2 — CID 118285706

IUPAC6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
SMILESCCCCCCCS(=O)(=O)c1ccc2c(c1)oc1c2ccc2c3ccc(S(=O)(=O)CCCCCCC)cc3oc21
InChIInChI=1S/C32H38O6S2/c1-3-5-7-9-11-19-39(33,34)23-13-15-25-27-17-18-28-26-16-14-24(40(35,36)20-12-10-8-6-4-2)22-30(26)38-32(28)31(27)37-29(25)21-23/h13-18,21-22H,3-12,19-20H2,1-2H3
InChIKeyFMTTXUNZKMUIFT-UHFFFAOYSA-N
MW582.78 g/mol
LogP8.97
Rot. Bonds14

About 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene

6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene (PubChem CID 118285706) has the molecular formula C32H38O6S2 and a molecular weight of 582.78 g/mol. Its IUPAC name is 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
PubChem CID118285706
Molecular FormulaC32H38O6S2
Molecular Weight582.78 g/mol
Exact Mass582.21
IUPAC Name6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
SMILESCCCCCCCS(=O)(=O)c1ccc2c(c1)oc1c2ccc2c3ccc(S(=O)(=O)CCCCCCC)cc3oc21
InChIInChI=1S/C32H38O6S2/c1-3-5-7-9-11-19-39(33,34)23-13-15-25-27-17-18-28-26-16-14-24(40(35,36)20-12-10-8-6-4-2)22-30(26)38-32(28)31(27)37-29(25)21-23/h13-18,21-22H,3-12,19-20H2,1-2H3
InChIKeyFMTTXUNZKMUIFT-UHFFFAOYSA-N
XLogP8.97
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?
The IUPAC name of 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene (CID 118285706) is 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene.
What is the SMILES notation for 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?
The canonical SMILES for 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene is CCCCCCCS(=O)(=O)c1ccc2c(c1)oc1c2ccc2c3ccc(S(=O)(=O)CCCCCCC)cc3oc21.
What is the InChIKey of 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?
The InChIKey is FMTTXUNZKMUIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6S2/c1-3-5-7-9-11-19-39(33,34)23-13-15-25-27-17-18-28-26-16-14-24(40(35,36)20-12-10-8-6-4-2)22-30(26)38-32(28)31(27)37-29(25)21-23/h13-18,21-22H,3-12,19-20H2,1-2H3.
What are the key properties of 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?
6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene has a molecular weight of 582.78 g/mol, XLogP of 8.97, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-bis(heptylsulfonyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 118285706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).