15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene

C32H28O5S2 — CID 134887600

IUPAC15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
SMILESCC1=CC(C)=C2C(C)=CC=C3C(=C2C(C)=C1)C1OC3C(S(=O)(=O)c2ccccc2)=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H28O5S2/c1-19-17-21(3)26-20(2)15-16-25-28(27(26)22(4)18-19)30-32(39(35,36)24-13-9-6-10-14-24)31(29(25)37-30)38(33,34)23-11-7-5-8-12-23/h5-18,29-30H,1-4H3
InChIKeyQFHVVEDVZSNDJU-UHFFFAOYSA-N
MW556.71 g/mol
LogP6.33
Rot. Bonds4

About 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene

15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene (PubChem CID 134887600) has the molecular formula C32H28O5S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene.

Molecular Properties

Compound Name15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
PubChem CID134887600
Molecular FormulaC32H28O5S2
Molecular Weight556.71 g/mol
Exact Mass556.14
IUPAC Name15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
SMILESCC1=CC(C)=C2C(C)=CC=C3C(=C2C(C)=C1)C1OC3C(S(=O)(=O)c2ccccc2)=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H28O5S2/c1-19-17-21(3)26-20(2)15-16-25-28(27(26)22(4)18-19)30-32(39(35,36)24-13-9-6-10-14-24)31(29(25)37-30)38(33,34)23-11-7-5-8-12-23/h5-18,29-30H,1-4H3
InChIKeyQFHVVEDVZSNDJU-UHFFFAOYSA-N
XLogP6.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene with MolForge

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Related Compounds

[(1R,4R,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methanethiol
CID 399574
3-(benzenesulfonyl)-2-propyl-6,7,8,8a-tetrahydro-4H-chromene
CID 101805321
15-(Benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887644
15,16-Bis(benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887755
15-(Benzenesulfonyl)-4,10-dimethyl-7-propan-2-yl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887758
[(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
CID 134979645
[(3R,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
CID 134979646
5,6-Bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 426830
5-(Benzenesulfonyl)-5-[1-(benzenesulfonyl)-4-methylcyclohexa-2,4-dien-1-yl]oxy-2-methylcyclohexa-1,3-diene
CID 68142923
[6-[2-(Benzenesulfonyl)cyclohex-2-en-1-yl]oxycyclohexen-1-yl]sulfonylbenzene
CID 10939452
(1S,4R,5R,6Z)-5-(benzenesulfonyl)-6-(benzenesulfonylmethylidene)-7-oxabicyclo[2.2.1]hept-2-ene
CID 10960069
(1R,4S,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 11025212

Frequently Asked Questions

What is the IUPAC name of 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene?
The IUPAC name of 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene (CID 134887600) is 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene.
What is the SMILES notation for 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene?
The canonical SMILES for 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene is CC1=CC(C)=C2C(C)=CC=C3C(=C2C(C)=C1)C1OC3C(S(=O)(=O)c2ccccc2)=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene?
The InChIKey is QFHVVEDVZSNDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O5S2/c1-19-17-21(3)26-20(2)15-16-25-28(27(26)22(4)18-19)30-32(39(35,36)24-13-9-6-10-14-24)31(29(25)37-30)38(33,34)23-11-7-5-8-12-23/h5-18,29-30H,1-4H3.
What are the key properties of 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene?
15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene has a molecular weight of 556.71 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene is sourced from PubChem (CID 134887600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).