[4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate

C19H15ClO5S2 — CID 10873550

IUPAC[4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C19H15ClO5S2/c1-26(21,22)25-17-8-2-14(3-9-17)15-4-10-18(11-5-15)27(23,24)19-12-6-16(20)7-13-19/h2-13H,1H3
InChIKeyOEAXXXBJSMEGNT-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.18
Rot. Bonds5

About [4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate

[4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate (PubChem CID 10873550) has the molecular formula C19H15ClO5S2 and a molecular weight of 422.91 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate
PubChem CID10873550
Molecular FormulaC19H15ClO5S2
Molecular Weight422.91 g/mol
Exact Mass422.00
IUPAC Name[4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C19H15ClO5S2/c1-26(21,22)25-17-8-2-14(3-9-17)15-4-10-18(11-5-15)27(23,24)19-12-6-16(20)7-13-19/h2-13H,1H3
InChIKeyOEAXXXBJSMEGNT-UHFFFAOYSA-N
XLogP4.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate (CID 10873550) is [4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate?
The InChIKey is OEAXXXBJSMEGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5S2/c1-26(21,22)25-17-8-2-14(3-9-17)15-4-10-18(11-5-15)27(23,24)19-12-6-16(20)7-13-19/h2-13H,1H3.
What are the key properties of [4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate?
[4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate has a molecular weight of 422.91 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 10873550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).