(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate

C19H15ClO4S — CID 2799692

IUPAC(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClO4S/c20-16-6-12-19(13-7-16)25(21,22)24-18-10-8-17(9-11-18)23-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeySWNCJYCVWINCGN-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.69
Rot. Bonds6

About (4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate

(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate (PubChem CID 2799692) has the molecular formula C19H15ClO4S and a molecular weight of 374.85 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
PubChem CID2799692
Molecular FormulaC19H15ClO4S
Molecular Weight374.85 g/mol
Exact Mass374.04
IUPAC Name(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClO4S/c20-16-6-12-19(13-7-16)25(21,22)24-18-10-8-17(9-11-18)23-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeySWNCJYCVWINCGN-UHFFFAOYSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
[4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3395646
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
1-chloro-4-[(4-phenoxyphenoxy)methyl]benzene
CID 54171722
(4-phenylmethoxyphenyl) thiophene-2-sulfonate
CID 26948159
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
(Z)-[(4-chlorophenyl)-(4-phenylmethoxyphenyl)methylidene]hydrazine
CID 134121607
[4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076232
phenoxymethylbenzene;sulfuric acid
CID 68982967

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate?
The IUPAC name of (4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate (CID 2799692) is (4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate is O=S(=O)(Oc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate?
The InChIKey is SWNCJYCVWINCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4S/c20-16-6-12-19(13-7-16)25(21,22)24-18-10-8-17(9-11-18)23-14-15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of (4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate?
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate has a molecular weight of 374.85 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 2799692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).