(7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium

C37H40O6PS2+ — CID 174809475

IUPAC(7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium
SMILESCCCCCCCCCOS(=O)(=O)c1ccc2ccc(S(=O)(=O)O[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1
InChIInChI=1S/C37H40O6PS2/c1-2-3-4-5-6-7-17-28-42-45(38,39)36-26-24-31-25-27-37(30-32(31)29-36)46(40,41)43-44(33-18-11-8-12-19-33,34-20-13-9-14-21-34)35-22-15-10-16-23-35/h8-16,18-27,29-30H,2-7,17,28H2,1H3/q+1
InChIKeyYXLKIHNVQFQHOZ-UHFFFAOYSA-N
MW675.83 g/mol
LogP7.91
Rot. Bonds16

About (7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium

(7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium (PubChem CID 174809475) has the molecular formula C37H40O6PS2+ and a molecular weight of 675.83 g/mol. Its IUPAC name is (7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium.

Molecular Properties

Compound Name(7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium
PubChem CID174809475
Molecular FormulaC37H40O6PS2+
Molecular Weight675.83 g/mol
Exact Mass675.20
IUPAC Name(7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium
SMILESCCCCCCCCCOS(=O)(=O)c1ccc2ccc(S(=O)(=O)O[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1
InChIInChI=1S/C37H40O6PS2/c1-2-3-4-5-6-7-17-28-42-45(38,39)36-26-24-31-25-27-37(30-32(31)29-36)46(40,41)43-44(33-18-11-8-12-19-33,34-20-13-9-14-21-34)35-22-15-10-16-23-35/h8-16,18-27,29-30H,2-7,17,28H2,1H3/q+1
InChIKeyYXLKIHNVQFQHOZ-UHFFFAOYSA-N
XLogP7.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of (7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium?
The IUPAC name of (7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium (CID 174809475) is (7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium.
What is the SMILES notation for (7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium?
The canonical SMILES for (7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium is CCCCCCCCCOS(=O)(=O)c1ccc2ccc(S(=O)(=O)O[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1.
What is the InChIKey of (7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium?
The InChIKey is YXLKIHNVQFQHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O6PS2/c1-2-3-4-5-6-7-17-28-42-45(38,39)36-26-24-31-25-27-37(30-32(31)29-36)46(40,41)43-44(33-18-11-8-12-19-33,34-20-13-9-14-21-34)35-22-15-10-16-23-35/h8-16,18-27,29-30H,2-7,17,28H2,1H3/q+1.
What are the key properties of (7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium?
(7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium has a molecular weight of 675.83 g/mol, XLogP of 7.91, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-nonoxysulfonylnaphthalen-2-yl)sulfonyloxy-triphenylphosphanium is sourced from PubChem (CID 174809475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).