7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene

C27H18O2S — CID 58411348

IUPAC7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene
SMILESCS(=O)(=O)c1ccc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc2c1
InChIInChI=1S/C27H18O2S/c1-30(28,29)23-9-6-19-16-27-21(13-22(19)14-23)8-11-24-25(27)10-7-20-12-17-4-2-3-5-18(17)15-26(20)24/h2-16H,1H3
InChIKeyCYGJDLRECCOVIK-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.86
Rot. Bonds1

About 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene

7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene (PubChem CID 58411348) has the molecular formula C27H18O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene
PubChem CID58411348
Molecular FormulaC27H18O2S
Molecular Weight406.51 g/mol
Exact Mass406.10
IUPAC Name7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene
SMILESCS(=O)(=O)c1ccc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc2c1
InChIInChI=1S/C27H18O2S/c1-30(28,29)23-9-6-19-16-27-21(13-22(19)14-23)8-11-24-25(27)10-7-20-12-17-4-2-3-5-18(17)15-26(20)24/h2-16H,1H3
InChIKeyCYGJDLRECCOVIK-UHFFFAOYSA-N
XLogP6.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

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heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene (CID 58411348) is 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene is CS(=O)(=O)c1ccc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc2c1.
What is the InChIKey of 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene?
The InChIKey is CYGJDLRECCOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O2S/c1-30(28,29)23-9-6-19-16-27-21(13-22(19)14-23)8-11-24-25(27)10-7-20-12-17-4-2-3-5-18(17)15-26(20)24/h2-16H,1H3.
What are the key properties of 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene?
7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene has a molecular weight of 406.51 g/mol, XLogP of 6.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 58411348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).