2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate

C16H17F2O7S- — CID 177295092

IUPAC2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C16H18F2O7S/c17-16(18,26(21,22)23)15(20)24-10-12-8-4-5-9-13(12)25-14(19)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,21,22,23)/p-1
InChIKeyXTAQKGOBXKVGBT-UHFFFAOYSA-M
MW391.37 g/mol
LogP2.35
Rot. Bonds6

About 2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate

2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 177295092) has the molecular formula C16H17F2O7S- and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID177295092
Molecular FormulaC16H17F2O7S-
Molecular Weight391.37 g/mol
Exact Mass391.07
IUPAC Name2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C16H18F2O7S/c17-16(18,26(21,22)23)15(20)24-10-12-8-4-5-9-13(12)25-14(19)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,21,22,23)/p-1
InChIKeyXTAQKGOBXKVGBT-UHFFFAOYSA-M
XLogP2.35
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.35
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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Related Compounds

2-[2-(cyclohexanecarbonyloxy)phenyl]acetic acid
CID 172567319
[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate
CID 177226617
(2-methoxyphenyl)methyl cyclopentanecarboxylate
CID 78760103
1,1-difluoro-2-[[4-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
CID 164777733
ethyl 2-(cyclohexanecarbonyloxy)benzoate
CID 151472911
1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
CID 164777501
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate
CID 177226371
trifluoromethanesulfonate;(1,1,2-trifluoro-2H-pyridin-1-ium-4-yl) cyclohexanecarboxylate
CID 161187142
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 172791734
hydron;phenyl cycloheptanecarboxylate
CID 174768034
(2-hydroxyphenyl) cyclopropanecarboxylate
CID 91694694

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 177295092) is 2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate is O=C(Oc1ccccc1COC(=O)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is XTAQKGOBXKVGBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18F2O7S/c17-16(18,26(21,22)23)15(20)24-10-12-8-4-5-9-13(12)25-14(19)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,21,22,23)/p-1.
What are the key properties of 2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 391.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 177295092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).