(4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate

C10H13BrClO4PS — CID 141295018

IUPAC(4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate
SMILESCCOP(=O)(OCC)OSc1ccc(Br)cc1Cl
InChIInChI=1S/C10H13BrClO4PS/c1-3-14-17(13,15-4-2)16-18-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
InChIKeyMSHTYUJGXOKVLB-UHFFFAOYSA-N
MW375.61 g/mol
LogP5.31
Rot. Bonds7

About (4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate

(4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate (PubChem CID 141295018) has the molecular formula C10H13BrClO4PS and a molecular weight of 375.61 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate
PubChem CID141295018
Molecular FormulaC10H13BrClO4PS
Molecular Weight375.61 g/mol
Exact Mass373.91
IUPAC Name(4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate
SMILESCCOP(=O)(OCC)OSc1ccc(Br)cc1Cl
InChIInChI=1S/C10H13BrClO4PS/c1-3-14-17(13,15-4-2)16-18-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
InChIKeyMSHTYUJGXOKVLB-UHFFFAOYSA-N
XLogP5.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-(5-bromo-2-chlorophenyl)-diethoxyphosphorylmethanamine
CID 171192167
diethyl phenylsulfanyl phosphate
CID 141165956
1-bromo-4-diethoxyphosphorylsulfanylbenzene
CID 102108060
4-bromo-2-chloro-1-(4-chlorophenyl)sulfanylbenzene
CID 91876660
1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene
CID 87271159
[(Z)-1-(4-bromophenyl)ethylideneamino] diethyl phosphate
CID 5382095
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-chlorobenzene
CID 63437055
(3,4-dichlorophenyl)methyl diethyl phosphate
CID 91622424
[1-(3-bromophenyl)-2,2-difluoroethyl] diethyl phosphate
CID 131866091
(4-chloro-3-methylphenyl) diethyl phosphate
CID 118592997
4-bromo-2-chloro-1-pentan-3-yloxybenzene
CID 68867581
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate?
The IUPAC name of (4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate (CID 141295018) is (4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate.
What is the SMILES notation for (4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate?
The canonical SMILES for (4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate is CCOP(=O)(OCC)OSc1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate?
The InChIKey is MSHTYUJGXOKVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClO4PS/c1-3-14-17(13,15-4-2)16-18-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3.
What are the key properties of (4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate?
(4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate has a molecular weight of 375.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate is sourced from PubChem (CID 141295018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).