[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

C26H32O6S2 — CID 98156354

IUPAC[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]2COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32O6S2/c1-17(2)26-22-13-14-23(26)25(16-32-34(29,30)21-11-7-19(4)8-12-21)24(22)15-31-33(27,28)20-9-5-18(3)6-10-20/h5-12,22-25H,13-16H2,1-4H3/t22-,23-,24-,25+/m0/s1
InChIKeyIMEJBNNLSILBOW-OJJQZRKESA-N
MW504.67 g/mol
LogP5.02
Rot. Bonds8

About [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (PubChem CID 98156354) has the molecular formula C26H32O6S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
PubChem CID98156354
Molecular FormulaC26H32O6S2
Molecular Weight504.67 g/mol
Exact Mass504.16
IUPAC Name[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]2COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32O6S2/c1-17(2)26-22-13-14-23(26)25(16-32-34(29,30)21-11-7-19(4)8-12-21)24(22)15-31-33(27,28)20-9-5-18(3)6-10-20/h5-12,22-25H,13-16H2,1-4H3/t22-,23-,24-,25+/m0/s1
InChIKeyIMEJBNNLSILBOW-OJJQZRKESA-N
XLogP5.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[(1R,4R,5R,6R,7S,8S,9S,10R)-6-[(4-methylphenyl)sulfonyloxymethyl]-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-enyl]methyl 4-methylbenzenesulfonate
CID 98557760
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate
CID 122494727
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (CID 98156354) is [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is CC(C)=C1[C@H]2CC[C@H]1[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]2COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The InChIKey is IMEJBNNLSILBOW-OJJQZRKESA-N. The full InChI is InChI=1S/C26H32O6S2/c1-17(2)26-22-13-14-23(26)25(16-32-34(29,30)21-11-7-19(4)8-12-21)24(22)15-31-33(27,28)20-9-5-18(3)6-10-20/h5-12,22-25H,13-16H2,1-4H3/t22-,23-,24-,25+/m0/s1.
What are the key properties of [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate has a molecular weight of 504.67 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 98156354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).