(2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate

C16H16ClO5PS — CID 57186128

IUPAC(2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate
SMILESO=POCCC(COS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H16ClO5PS/c17-15-6-8-16(9-7-15)24(19,20)22-12-14(10-11-21-23-18)13-4-2-1-3-5-13/h1-9,14H,10-12H2
InChIKeyRCQYKKZSWJUXPJ-UHFFFAOYSA-N
MW386.79 g/mol
LogP4.44
Rot. Bonds9

About (2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate

(2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate (PubChem CID 57186128) has the molecular formula C16H16ClO5PS and a molecular weight of 386.79 g/mol. Its IUPAC name is (2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate
PubChem CID57186128
Molecular FormulaC16H16ClO5PS
Molecular Weight386.79 g/mol
Exact Mass386.01
IUPAC Name(2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate
SMILESO=POCCC(COS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H16ClO5PS/c17-15-6-8-16(9-7-15)24(19,20)22-12-14(10-11-21-23-18)13-4-2-1-3-5-13/h1-9,14H,10-12H2
InChIKeyRCQYKKZSWJUXPJ-UHFFFAOYSA-N
XLogP4.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R)-2-fluoro-2-phenylethyl] 4-chlorobenzenesulfonate
CID 101623026
[2-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-hydroxy-oxophosphanium
CID 19690851
[1-(4-Chlorophenyl)sulfonyloxy-4-phenylbutan-2-yl]-hydroxy-oxophosphanium
CID 53726247
8-Tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl 4-chlorobenzenesulfonate
CID 53786153
[4-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-hydroxy-oxophosphanium
CID 57168386
[1-[(4-Chlorophenyl)sulfonyloxymethyl]cyclohexyl]-hydroxy-oxophosphanium
CID 57273665
[4-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-ethoxy-oxophosphanium
CID 57311509
Benzyl(4-chlorobenzenesulfonyloxymethyl)phosphinic acid, n-butyl ester
CID 86752202
[2-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-ethoxy-oxophosphanium
CID 88355463
Bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate
CID 140978786
[Butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate
CID 140978801
2-(5-Ethyl-5-methylcyclopenta-1,3-dien-1-yl)-2-phenylethanol;phosphorosomethyl 4-chlorobenzenesulfonate
CID 141839512

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate?
The IUPAC name of (2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate (CID 57186128) is (2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate is O=POCCC(COS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate?
The InChIKey is RCQYKKZSWJUXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClO5PS/c17-15-6-8-16(9-7-15)24(19,20)22-12-14(10-11-21-23-18)13-4-2-1-3-5-13/h1-9,14H,10-12H2.
What are the key properties of (2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate?
(2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate has a molecular weight of 386.79 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 57186128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).