[4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate

C18H18ClO10PS2 — CID 170380636

IUPAC[4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(OP(Cl)Oc2ccc(OC(C)=O)cc2S(C)(=O)=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H18ClO10PS2/c1-11(20)26-13-5-7-15(17(9-13)31(3,22)23)28-30(19)29-16-8-6-14(27-12(2)21)10-18(16)32(4,24)25/h5-10H,1-4H3
InChIKeyIUQRYCUBQMCPCV-UHFFFAOYSA-N
MW524.89 g/mol
LogP3.27
Rot. Bonds8

About [4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate

[4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate (PubChem CID 170380636) has the molecular formula C18H18ClO10PS2 and a molecular weight of 524.89 g/mol. Its IUPAC name is [4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate.

Molecular Properties

Compound Name[4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate
PubChem CID170380636
Molecular FormulaC18H18ClO10PS2
Molecular Weight524.89 g/mol
Exact Mass523.98
IUPAC Name[4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(OP(Cl)Oc2ccc(OC(C)=O)cc2S(C)(=O)=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H18ClO10PS2/c1-11(20)26-13-5-7-15(17(9-13)31(3,22)23)28-30(19)29-16-8-6-14(27-12(2)21)10-18(16)32(4,24)25/h5-10H,1-4H3
InChIKeyIUQRYCUBQMCPCV-UHFFFAOYSA-N
XLogP3.27
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.89
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-3-sulfamoylphenyl) acetate
CID 117060873
(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate
CID 57018899
(3,4-dimethoxyphenyl) acetate
CID 593001
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
3-(2,5-diacetyloxyphenyl)but-2-enoic acid
CID 135121474
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
[4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate
CID 89408239
(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
CID 24975107
(2,4-dichloroquinazolin-6-yl) acetate
CID 101166088
2-(4-acetyloxy-2-methylphenoxy)propanoic acid
CID 170549700

Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate?
The IUPAC name of [4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate (CID 170380636) is [4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate.
What is the SMILES notation for [4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate?
The canonical SMILES for [4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate is CC(=O)Oc1ccc(OP(Cl)Oc2ccc(OC(C)=O)cc2S(C)(=O)=O)c(S(C)(=O)=O)c1.
What is the InChIKey of [4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate?
The InChIKey is IUQRYCUBQMCPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClO10PS2/c1-11(20)26-13-5-7-15(17(9-13)31(3,22)23)28-30(19)29-16-8-6-14(27-12(2)21)10-18(16)32(4,24)25/h5-10H,1-4H3.
What are the key properties of [4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate?
[4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate has a molecular weight of 524.89 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate is sourced from PubChem (CID 170380636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).