2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate

C31H22F2O6S2 — CID 154594641

IUPAC2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cccc12
InChIInChI=1S/C31H22F2O6S2/c32-31(33,41(35,36)37)21-38-30(34)28-15-7-14-27-26(28)13-8-16-29(27)39-22-17-19-25(20-18-22)40(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-20H,21H2
InChIKeyTVAFPSULTZJDLY-UHFFFAOYSA-N
MW592.64 g/mol
LogP7.02
Rot. Bonds9

About 2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate

2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 154594641) has the molecular formula C31H22F2O6S2 and a molecular weight of 592.64 g/mol. Its IUPAC name is 2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate
PubChem CID154594641
Molecular FormulaC31H22F2O6S2
Molecular Weight592.64 g/mol
Exact Mass592.08
IUPAC Name2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cccc12
InChIInChI=1S/C31H22F2O6S2/c32-31(33,41(35,36)37)21-38-30(34)28-15-7-14-27-26(28)13-8-16-29(27)39-22-17-19-25(20-18-22)40(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-20H,21H2
InChIKeyTVAFPSULTZJDLY-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

5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
Methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027153
[4-(4-Ethanesulfonyl-phenoxy)-6-fluoro-naphthalen-2-yl]-acetic acid
CID 46203581
2-[4-(4-Ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203582
2-[6-Fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
CID 46203584
2-[4-(4-Ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203585
2-[4-(4-Butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203912
2-[6-Fluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid
CID 59326481
2-[6-Fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
CID 59326497
2-[4-(4-Ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 59326498
Methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59326503

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate (CID 154594641) is 2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cccc12.
What is the InChIKey of 2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is TVAFPSULTZJDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2O6S2/c32-31(33,41(35,36)37)21-38-30(34)28-15-7-14-27-26(28)13-8-16-29(27)39-22-17-19-25(20-18-22)40(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-20H,21H2.
What are the key properties of 2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-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-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 154594641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).