2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid

C21H30F2O8S — CID 166895888

IUPAC2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESCCC(O)(CC)C1c2cc(C(=O)OC(O)C(F)(F)S(=O)(=O)O)cc(c2)C1C(O)(CC)CC
InChIInChI=1S/C21H30F2O8S/c1-5-19(26,6-2)15-12-9-13(16(15)20(27,7-3)8-4)11-14(10-12)17(24)31-18(25)21(22,23)32(28,29)30/h9-11,15-16,18,25-27H,5-8H2,1-4H3,(H,28,29,30)
InChIKeyFSQUYLZPSAAOAD-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.93
Rot. Bonds10

About 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid

2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid (PubChem CID 166895888) has the molecular formula C21H30F2O8S and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
PubChem CID166895888
Molecular FormulaC21H30F2O8S
Molecular Weight480.53 g/mol
Exact Mass480.16
IUPAC Name2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESCCC(O)(CC)C1c2cc(C(=O)OC(O)C(F)(F)S(=O)(=O)O)cc(c2)C1C(O)(CC)CC
InChIInChI=1S/C21H30F2O8S/c1-5-19(26,6-2)15-12-9-13(16(15)20(27,7-3)8-4)11-14(10-12)17(24)31-18(25)21(22,23)32(28,29)30/h9-11,15-16,18,25-27H,5-8H2,1-4H3,(H,28,29,30)
InChIKeyFSQUYLZPSAAOAD-UHFFFAOYSA-N
XLogP2.93
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid with MolForge

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Related Compounds

2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895701
1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
CID 155323469
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163492546
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
1,1-difluoro-2-hydroxy-2-[2-[3-(2-hydroxy-2-methylpropyl)phenoxy]acetyl]oxyethanesulfonic acid
CID 166895901
2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895908
2-[2-[[6-(2-ethyl-2-hydroxybutyl)naphthalen-1-yl]methoxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895840
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895728
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid (CID 166895888) is 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid is CCC(O)(CC)C1c2cc(C(=O)OC(O)C(F)(F)S(=O)(=O)O)cc(c2)C1C(O)(CC)CC.
What is the InChIKey of 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The InChIKey is FSQUYLZPSAAOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O8S/c1-5-19(26,6-2)15-12-9-13(16(15)20(27,7-3)8-4)11-14(10-12)17(24)31-18(25)21(22,23)32(28,29)30/h9-11,15-16,18,25-27H,5-8H2,1-4H3,(H,28,29,30).
What are the key properties of 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid has a molecular weight of 480.53 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octa-1(8),2,4-triene-3-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 166895888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).