[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium

C31H21F2O4S2+ — CID 166590251

IUPAC[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium
SMILESC=CC(=O)Oc1ccc([S+](c2ccccc2)c2cc(F)c3cc(F)ccc3c2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H21F2O4S2/c1-2-30(34)37-22-14-16-24(17-15-22)38(23-9-5-3-6-10-23)29-20-28(33)27-19-21(32)13-18-26(27)31(29)39(35,36)25-11-7-4-8-12-25/h2-20H,1H2/q+1
InChIKeyKVPDZOPNKJCQNY-UHFFFAOYSA-N
MW559.64 g/mol
LogP7.14
Rot. Bonds7

About [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium

[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium (PubChem CID 166590251) has the molecular formula C31H21F2O4S2+ and a molecular weight of 559.64 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium
PubChem CID166590251
Molecular FormulaC31H21F2O4S2+
Molecular Weight559.64 g/mol
Exact Mass559.08
IUPAC Name[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium
SMILESC=CC(=O)Oc1ccc([S+](c2ccccc2)c2cc(F)c3cc(F)ccc3c2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H21F2O4S2/c1-2-30(34)37-22-14-16-24(17-15-22)38(23-9-5-3-6-10-23)29-20-28(33)27-19-21(32)13-18-26(27)31(29)39(35,36)25-11-7-4-8-12-25/h2-20H,1H2/q+1
InChIKeyKVPDZOPNKJCQNY-UHFFFAOYSA-N
XLogP7.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 57.14
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]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
The IUPAC name of [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium (CID 166590251) is [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium.
What is the SMILES notation for [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
The canonical SMILES for [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium is C=CC(=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]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
The InChIKey is KVPDZOPNKJCQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F2O4S2/c1-2-30(34)37-22-14-16-24(17-15-22)38(23-9-5-3-6-10-23)29-20-28(33)27-19-21(32)13-18-26(27)31(29)39(35,36)25-11-7-4-8-12-25/h2-20H,1H2/q+1.
What are the key properties of [1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
[1-(benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium has a molecular weight of 559.64 g/mol, XLogP of 7.14, 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]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium is sourced from PubChem (CID 166590251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).