5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate

C26H20F3O5S- — CID 176879396

IUPAC5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(F)(F)F)cc1OC(=O)C1C2c3ccccc3C(c3ccccc32)C1C
InChIInChI=1S/C26H21F3O5S/c1-13-11-21(35(31,32)33)19(26(27,28)29)12-20(13)34-25(30)23-14(2)22-15-7-3-5-9-17(15)24(23)18-10-6-4-8-16(18)22/h3-12,14,22-24H,1-2H3,(H,31,32,33)/p-1
InChIKeyYWPRLNKGOZGKSV-UHFFFAOYSA-M
MW501.50 g/mol
LogP5.37
Rot. Bonds3

About 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate

5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate (PubChem CID 176879396) has the molecular formula C26H20F3O5S- and a molecular weight of 501.50 g/mol. Its IUPAC name is 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate
PubChem CID176879396
Molecular FormulaC26H20F3O5S-
Molecular Weight501.50 g/mol
Exact Mass501.10
IUPAC Name5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(F)(F)F)cc1OC(=O)C1C2c3ccccc3C(c3ccccc32)C1C
InChIInChI=1S/C26H21F3O5S/c1-13-11-21(35(31,32)33)19(26(27,28)29)12-20(13)34-25(30)23-14(2)22-15-7-3-5-9-17(15)24(23)18-10-6-4-8-16(18)22/h3-12,14,22-24H,1-2H3,(H,31,32,33)/p-1
InChIKeyYWPRLNKGOZGKSV-UHFFFAOYSA-M
XLogP5.37
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571
1,1-Difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 88570321
1,1-Difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid
CID 88570322
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[4-[1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
CID 139785764
[4-[Diphenyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
CID 139785804

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate (CID 176879396) is 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(F)(F)F)cc1OC(=O)C1C2c3ccccc3C(c3ccccc32)C1C.
What is the InChIKey of 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate?
The InChIKey is YWPRLNKGOZGKSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21F3O5S/c1-13-11-21(35(31,32)33)19(26(27,28)29)12-20(13)34-25(30)23-14(2)22-15-7-3-5-9-17(15)24(23)18-10-6-4-8-16(18)22/h3-12,14,22-24H,1-2H3,(H,31,32,33)/p-1.
What are the key properties of 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate?
5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate has a molecular weight of 501.50 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 176879396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).