2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate

C17H17F2O7S- — CID 177295122

IUPAC2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C17H18F2O7S/c18-17(19,27(22,23)24)16(21)25-9-12-3-1-2-4-14(12)26-15(20)13-8-10-5-6-11(13)7-10/h1-4,10-11,13H,5-9H2,(H,22,23,24)/p-1
InChIKeyNSXKTWCXLOFVBP-UHFFFAOYSA-M
MW403.38 g/mol
LogP2.21
Rot. Bonds6

About 2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate

2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 177295122) has the molecular formula C17H17F2O7S- and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID177295122
Molecular FormulaC17H17F2O7S-
Molecular Weight403.38 g/mol
Exact Mass403.07
IUPAC Name2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C17H18F2O7S/c18-17(19,27(22,23)24)16(21)25-9-12-3-1-2-4-14(12)26-15(20)13-8-10-5-6-11(13)7-10/h1-4,10-11,13H,5-9H2,(H,22,23,24)/p-1
InChIKeyNSXKTWCXLOFVBP-UHFFFAOYSA-M
XLogP2.21
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 177295122) is 2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate is O=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])C1CC2CCC1C2.
What is the InChIKey of 2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is NSXKTWCXLOFVBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18F2O7S/c18-17(19,27(22,23)24)16(21)25-9-12-3-1-2-4-14(12)26-15(20)13-8-10-5-6-11(13)7-10/h1-4,10-11,13H,5-9H2,(H,22,23,24)/p-1.
What are the key properties of 2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 403.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 177295122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).