2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

C33H36F5O5S- — CID 176635087

IUPAC2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC1C2c3cc(C4CCCCC4)ccc3C(c3cc(C4CCCCC4)ccc32)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C33H37F5O5S/c1-18-27-23-14-12-22(20-10-6-3-7-11-20)17-26(23)29(24-15-13-21(16-25(24)27)19-8-4-2-5-9-19)28(18)30(39)43-31(32(34,35)36)33(37,38)44(40,41)42/h12-20,27-29,31H,2-11H2,1H3,(H,40,41,42)/p-1
InChIKeyATUNZAYXPNTFQV-UHFFFAOYSA-M
MW639.70 g/mol
LogP8.24
Rot. Bonds6

About 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 176635087) has the molecular formula C33H36F5O5S- and a molecular weight of 639.70 g/mol. Its IUPAC name is 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID176635087
Molecular FormulaC33H36F5O5S-
Molecular Weight639.70 g/mol
Exact Mass639.22
IUPAC Name2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC1C2c3cc(C4CCCCC4)ccc3C(c3cc(C4CCCCC4)ccc32)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C33H37F5O5S/c1-18-27-23-14-12-22(20-10-6-3-7-11-20)17-26(23)29(24-15-13-21(16-25(24)27)19-8-4-2-5-9-19)28(18)30(39)43-31(32(34,35)36)33(37,38)44(40,41)42/h12-20,27-29,31H,2-11H2,1H3,(H,40,41,42)/p-1
InChIKeyATUNZAYXPNTFQV-UHFFFAOYSA-M
XLogP8.24
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 176635087) is 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is CC1C2c3cc(C4CCCCC4)ccc3C(c3cc(C4CCCCC4)ccc32)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is ATUNZAYXPNTFQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H37F5O5S/c1-18-27-23-14-12-22(20-10-6-3-7-11-20)17-26(23)29(24-15-13-21(16-25(24)27)19-8-4-2-5-9-19)28(18)30(39)43-31(32(34,35)36)33(37,38)44(40,41)42/h12-20,27-29,31H,2-11H2,1H3,(H,40,41,42)/p-1.
What are the key properties of 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 639.70 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,11-dicyclohexyl-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 176635087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).