2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate

C31H22F2O6S2 — CID 154594436

IUPAC2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc2cc(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)ccc2c1
InChIInChI=1S/C31H22F2O6S2/c32-31(33,41(35,36)37)21-38-30(34)24-12-11-23-20-26(14-13-22(23)19-24)39-25-15-17-29(18-16-25)40(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-20H,21H2
InChIKeyKPBYPLXSCZJZFK-UHFFFAOYSA-N
MW592.64 g/mol
LogP7.02
Rot. Bonds9

About 2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate

2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 154594436) has the molecular formula C31H22F2O6S2 and a molecular weight of 592.64 g/mol. Its IUPAC name is 2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate
PubChem CID154594436
Molecular FormulaC31H22F2O6S2
Molecular Weight592.64 g/mol
Exact Mass592.08
IUPAC Name2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc2cc(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)ccc2c1
InChIInChI=1S/C31H22F2O6S2/c32-31(33,41(35,36)37)21-38-30(34)24-12-11-23-20-26(14-13-22(23)19-24)39-25-15-17-29(18-16-25)40(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-20H,21H2
InChIKeyKPBYPLXSCZJZFK-UHFFFAOYSA-N
XLogP7.02
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,6-Dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
CID 42630803
(3-Oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2453078
[(1S)-1-naphthalen-2-ylethyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145970235
3-(p-Sulfophenoxy)benzanthrone
CID 72699341
4-Pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate
CID 102089152
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one
CID 134962252
3-[2,2-Bis(trifluoromethylsulfonyl)ethyl]-2-(6-methoxynaphthalen-2-yl)selenochromen-4-one
CID 138981063
5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
5,5-difluoro-5-(phenylsulfonyl)pentyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163297782
(S)-10-(2-methoxy-6-(1-methoxy-1-oxopropan-2-yl)naphthalen-1-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436428
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 21583028
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate (CID 154594436) is 2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc2cc(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)ccc2c1.
What is the InChIKey of 2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is KPBYPLXSCZJZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2O6S2/c32-31(33,41(35,36)37)21-38-30(34)24-12-11-23-20-26(14-13-22(23)19-24)39-25-15-17-29(18-16-25)40(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-20H,21H2.
What are the key properties of 2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate?
2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 592.64 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 154594436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).