4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid

C29H24O5S — CID 176879471

IUPAC4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid
SMILESCCC1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C29H24O5S/c1-2-17-26-20-11-5-7-13-22(20)27(23-14-8-6-12-21(23)26)28(17)29(30)34-24-15-16-25(35(31,32)33)19-10-4-3-9-18(19)24/h3-17,26-28H,2H2,1H3,(H,31,32,33)
InChIKeyMALVKRMTWPRCJC-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.93
Rot. Bonds4

About 4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid

4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid (PubChem CID 176879471) has the molecular formula C29H24O5S and a molecular weight of 484.57 g/mol. Its IUPAC name is 4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid
PubChem CID176879471
Molecular FormulaC29H24O5S
Molecular Weight484.57 g/mol
Exact Mass484.13
IUPAC Name4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid
SMILESCCC1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C29H24O5S/c1-2-17-26-20-11-5-7-13-22(20)27(23-14-8-6-12-21(23)26)28(17)29(30)34-24-15-16-25(35(31,32)33)19-10-4-3-9-18(19)24/h3-17,26-28H,2H2,1H3,(H,31,32,33)
InChIKeyMALVKRMTWPRCJC-UHFFFAOYSA-N
XLogP5.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate
CID 176879614
sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
CID 173109617
4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
CID 176879487
4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
CID 176879324
4-[5-oxo-4-propan-2-yl-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
CID 176879463
4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid
CID 176879778
4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
CID 176879403
4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 176879838
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate
CID 176879766
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
3-ethyl-4-(2-ethyl-4-sulfonaphthalen-1-yl)oxycarbonyloxynaphthalene-1-sulfonic acid
CID 87061207

Frequently Asked Questions

What is the IUPAC name of 4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid (CID 176879471) is 4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid is CCC1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid?
The InChIKey is MALVKRMTWPRCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O5S/c1-2-17-26-20-11-5-7-13-22(20)27(23-14-8-6-12-21(23)26)28(17)29(30)34-24-15-16-25(35(31,32)33)19-10-4-3-9-18(19)24/h3-17,26-28H,2H2,1H3,(H,31,32,33).
What are the key properties of 4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid?
4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid has a molecular weight of 484.57 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(16-ethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 176879471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).