[(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

C32H30O6S2 — CID 12556923

IUPAC[(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
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30O6S2/c1-21-11-15-23(16-12-21)39(33,34)37-19-29-30(20-38-40(35,36)24-17-13-22(2)14-18-24)32-27-9-5-3-7-25(27)31(29)26-8-4-6-10-28(26)32/h3-18,29-32H,19-20H2,1-2H3/t29-,30-,31?,32?/m1/s1
InChIKeyMFWDRSLVFMXUPO-NXFCCEIPSA-N
MW574.72 g/mol
LogP5.94
Rot. Bonds8

About [(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

[(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 (PubChem CID 12556923) has the molecular formula C32H30O6S2 and a molecular weight of 574.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID12556923
Molecular FormulaC32H30O6S2
Molecular Weight574.72 g/mol
Exact Mass574.15
IUPAC Name[(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
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30O6S2/c1-21-11-15-23(16-12-21)39(33,34)37-19-29-30(20-38-40(35,36)24-17-13-22(2)14-18-24)32-27-9-5-3-7-25(27)31(29)26-8-4-6-10-28(26)32/h3-18,29-32H,19-20H2,1-2H3/t29-,30-,31?,32?/m1/s1
InChIKeyMFWDRSLVFMXUPO-NXFCCEIPSA-N
XLogP5.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 98156354
[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate
CID 23247673
15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate
CID 5239141
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate
CID 122494727
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(S(=O)(=O)OC[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is MFWDRSLVFMXUPO-NXFCCEIPSA-N. The full InChI is InChI=1S/C32H30O6S2/c1-21-11-15-23(16-12-21)39(33,34)37-19-29-30(20-38-40(35,36)24-17-13-22(2)14-18-24)32-27-9-5-3-7-25(27)31(29)26-8-4-6-10-28(26)32/h3-18,29-32H,19-20H2,1-2H3/t29-,30-,31?,32?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 574.72 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 12556923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).