[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium

C32H23F2O4S2+ — CID 166590274

IUPAC[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2cc(F)c3cc(F)ccc3c2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H23F2O4S2/c1-21(2)32(35)38-23-14-16-25(17-15-23)39(24-9-5-3-6-10-24)30-20-29(34)28-19-22(33)13-18-27(28)31(30)40(36,37)26-11-7-4-8-12-26/h3-20H,1H2,2H3/q+1
InChIKeyYCVFHIBMCYWLRK-UHFFFAOYSA-N
MW573.66 g/mol
LogP7.53
Rot. Bonds7

About [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium

[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium (PubChem CID 166590274) has the molecular formula C32H23F2O4S2+ and a molecular weight of 573.66 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium
PubChem CID166590274
Molecular FormulaC32H23F2O4S2+
Molecular Weight573.66 g/mol
Exact Mass573.10
IUPAC Name[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2cc(F)c3cc(F)ccc3c2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H23F2O4S2/c1-21(2)32(35)38-23-14-16-25(17-15-23)39(24-9-5-3-6-10-24)30-20-29(34)28-19-22(33)13-18-27(28)31(30)40(36,37)26-11-7-4-8-12-26/h3-20H,1H2,2H3/q+1
InChIKeyYCVFHIBMCYWLRK-UHFFFAOYSA-N
XLogP7.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium?
The IUPAC name of [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium (CID 166590274) is [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium.
What is the SMILES notation for [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium?
The canonical SMILES for [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium is C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2cc(F)c3cc(F)ccc3c2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium?
The InChIKey is YCVFHIBMCYWLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2O4S2/c1-21(2)32(35)38-23-14-16-25(17-15-23)39(24-9-5-3-6-10-24)30-20-29(34)28-19-22(33)13-18-27(28)31(30)40(36,37)26-11-7-4-8-12-26/h3-20H,1H2,2H3/q+1.
What are the key properties of [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium?
[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium has a molecular weight of 573.66 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium is sourced from PubChem (CID 166590274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).