(2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate

C20H26BrO7PS2 — CID 20571771

IUPAC(2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate
SMILESCCCCCSP(=O)(OCC)Oc1ccc(S(=O)(=O)Oc2ccccc2Br)c(OC)c1
InChIInChI=1S/C20H26BrO7PS2/c1-4-6-9-14-30-29(22,26-5-2)27-16-12-13-20(19(15-16)25-3)31(23,24)28-18-11-8-7-10-17(18)21/h7-8,10-13,15H,4-6,9,14H2,1-3H3
InChIKeyMIJRDNAWKNVZRI-UHFFFAOYSA-N
MW553.43 g/mol
LogP6.67
Rot. Bonds13

About (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate

(2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate (PubChem CID 20571771) has the molecular formula C20H26BrO7PS2 and a molecular weight of 553.43 g/mol. Its IUPAC name is (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate
PubChem CID20571771
Molecular FormulaC20H26BrO7PS2
Molecular Weight553.43 g/mol
Exact Mass552.00
IUPAC Name(2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate
SMILESCCCCCSP(=O)(OCC)Oc1ccc(S(=O)(=O)Oc2ccccc2Br)c(OC)c1
InChIInChI=1S/C20H26BrO7PS2/c1-4-6-9-14-30-29(22,26-5-2)27-16-12-13-20(19(15-16)25-3)31(23,24)28-18-11-8-7-10-17(18)21/h7-8,10-13,15H,4-6,9,14H2,1-3H3
InChIKeyMIJRDNAWKNVZRI-UHFFFAOYSA-N
XLogP6.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.43
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate?
The IUPAC name of (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate (CID 20571771) is (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate.
What is the SMILES notation for (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate?
The canonical SMILES for (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate is CCCCCSP(=O)(OCC)Oc1ccc(S(=O)(=O)Oc2ccccc2Br)c(OC)c1.
What is the InChIKey of (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate?
The InChIKey is MIJRDNAWKNVZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrO7PS2/c1-4-6-9-14-30-29(22,26-5-2)27-16-12-13-20(19(15-16)25-3)31(23,24)28-18-11-8-7-10-17(18)21/h7-8,10-13,15H,4-6,9,14H2,1-3H3.
What are the key properties of (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate?
(2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate has a molecular weight of 553.43 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 4-[ethoxy(pentylsulfanyl)phosphoryl]oxy-2-methoxybenzenesulfonate is sourced from PubChem (CID 20571771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).