2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium

C25H19ClO3S — CID 158106620

IUPAC2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium
SMILESClc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C18H14ClS.C7H6O3/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;8-6-4-2-1-3-5(6)7(9)10/h1-14H;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyFPXMAJLQHWGQSX-UHFFFAOYSA-M
MW434.94 g/mol
LogP5.89
Rot. Bonds4

About 2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium

2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium (PubChem CID 158106620) has the molecular formula C25H19ClO3S and a molecular weight of 434.94 g/mol. Its IUPAC name is 2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium
PubChem CID158106620
Molecular FormulaC25H19ClO3S
Molecular Weight434.94 g/mol
Exact Mass434.07
IUPAC Name2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium
SMILESClc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C18H14ClS.C7H6O3/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;8-6-4-2-1-3-5(6)7(9)10/h1-14H;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyFPXMAJLQHWGQSX-UHFFFAOYSA-M
XLogP5.89
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper bis(2-carboxyphenolate)
CID 54683201
2-carboxyphenolate;gold(1+)
CID 54682314
potassium 2-carboxyphenolate
CID 23689489
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
dicalcium bis(2-carboxyphenolate)
CID 158572383
magnesium tris(2-carboxyphenolate)
CID 54714197
dilithium bis(2-carboxyphenolate)
CID 54690284
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium bis(2-carboxyphenolate)
CID 54684589
2-carboxyphenolate carbonate
CID 54676053
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284
1,4-dichlorobenzene;phthalic acid
CID 146444395

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium?
The IUPAC name of 2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium (CID 158106620) is 2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium.
What is the SMILES notation for 2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium?
The canonical SMILES for 2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium is Clc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium?
The InChIKey is FPXMAJLQHWGQSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14ClS.C7H6O3/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;8-6-4-2-1-3-5(6)7(9)10/h1-14H;1-4,8H,(H,9,10)/q+1;/p-1.
What are the key properties of 2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium?
2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium has a molecular weight of 434.94 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium is sourced from PubChem (CID 158106620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).