[4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium

C31H23F2O6S2+ — CID 154594642

IUPAC[4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium
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/p+1
InChIKeyTVAFPSULTZJDLY-UHFFFAOYSA-O
MW593.65 g/mol
LogP7.36
Rot. Bonds9

About [4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium

[4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium (PubChem CID 154594642) has the molecular formula C31H23F2O6S2+ and a molecular weight of 593.65 g/mol. Its IUPAC name is [4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium
PubChem CID154594642
Molecular FormulaC31H23F2O6S2+
Molecular Weight593.65 g/mol
Exact Mass593.09
IUPAC Name[4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium
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/p+1
InChIKeyTVAFPSULTZJDLY-UHFFFAOYSA-O
XLogP7.36
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid
CID 87386657
[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
CID 154594511
2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 59283776
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
CID 161445701
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium (CID 154594642) is [4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium is O=C(OCC(F)(F)S(=O)(=O)O)c1cccc2c(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cccc12.
What is the InChIKey of [4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium?
The InChIKey is TVAFPSULTZJDLY-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium?
[4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium has a molecular weight of 593.65 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 154594642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).