1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate

C16H15F2O8S- — CID 177295110

IUPAC1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate
SMILESO=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])C1CC2CCC1O2
InChIInChI=1S/C16H16F2O8S/c17-16(18,27(21,22)23)15(20)24-8-9-3-1-2-4-12(9)26-14(19)11-7-10-5-6-13(11)25-10/h1-4,10-11,13H,5-8H2,(H,21,22,23)/p-1
InChIKeyLWGQYWPZQBBBIV-UHFFFAOYSA-M
MW405.35 g/mol
LogP1.34
Rot. Bonds6

About 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate

1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate (PubChem CID 177295110) has the molecular formula C16H15F2O8S- and a molecular weight of 405.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate
PubChem CID177295110
Molecular FormulaC16H15F2O8S-
Molecular Weight405.35 g/mol
Exact Mass405.05
IUPAC Name1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate
SMILESO=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])C1CC2CCC1O2
InChIInChI=1S/C16H16F2O8S/c17-16(18,27(21,22)23)15(20)24-8-9-3-1-2-4-12(9)26-14(19)11-7-10-5-6-13(11)25-10/h1-4,10-11,13H,5-8H2,(H,21,22,23)/p-1
InChIKeyLWGQYWPZQBBBIV-UHFFFAOYSA-M
XLogP1.34
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

CID 134237590
CID 134237590
CID 140679953
CID 140679953
CID 140679972
CID 140679972
CID 157364414
CID 157364414
CID 166007915
CID 166007915
CID 173993293
CID 173993293
CID 177111781
CID 177111781
CID 177111958
CID 177111958
CID 177295092
CID 177295092
CID 177295102
CID 177295102
CID 177295122
CID 177295122
CID 178470360
CID 178470360

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate (CID 177295110) is 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate is O=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])C1CC2CCC1O2.
What is the InChIKey of 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate?
The InChIKey is LWGQYWPZQBBBIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16F2O8S/c17-16(18,27(21,22)23)15(20)24-8-9-3-1-2-4-12(9)26-14(19)11-7-10-5-6-13(11)25-10/h1-4,10-11,13H,5-8H2,(H,21,22,23)/p-1.
What are the key properties of 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate has a molecular weight of 405.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]methoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 177295110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).