(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate

C20H17ClO5S — CID 2282214

IUPAC(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H17ClO5S/c1-24-19-12-7-16(21)13-20(19)27(22,23)26-18-10-8-17(9-11-18)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyIUBLBNNYVGBVIR-UHFFFAOYSA-N
MW404.87 g/mol
LogP4.70
Rot. Bonds7

About (4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate

(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate (PubChem CID 2282214) has the molecular formula C20H17ClO5S and a molecular weight of 404.87 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
PubChem CID2282214
Molecular FormulaC20H17ClO5S
Molecular Weight404.87 g/mol
Exact Mass404.05
IUPAC Name(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H17ClO5S/c1-24-19-12-7-16(21)13-20(19)27(22,23)26-18-10-8-17(9-11-18)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyIUBLBNNYVGBVIR-UHFFFAOYSA-N
XLogP4.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
[4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate
CID 110504374
benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate
CID 166397408
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
2,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2208419
N-(5-chloro-2-methoxyphenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 4783296
methyl 5-chloro-2-methoxybenzenesulfonate
CID 89056294
N-benzyl-5-chloro-2-methoxybenzenesulfonamide
CID 801444
N,N-dibenzyl-5-chloro-2-methoxybenzenesulfonamide
CID 1339272
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate?
The IUPAC name of (4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate (CID 2282214) is (4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate?
The canonical SMILES for (4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate is COc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate?
The InChIKey is IUBLBNNYVGBVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5S/c1-24-19-12-7-16(21)13-20(19)27(22,23)26-18-10-8-17(9-11-18)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3.
What are the key properties of (4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate?
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate has a molecular weight of 404.87 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate is sourced from PubChem (CID 2282214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).