(2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate

C19H15ClO5S2 — CID 35290743

IUPAC(2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Oc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C19H15ClO5S2/c1-26(21,22)15-11-12-17(20)19(13-15)27(23,24)25-18-10-6-5-9-16(18)14-7-3-2-4-8-14/h2-13H,1H3
InChIKeyKQJSOFHOVZEWKN-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.18
Rot. Bonds5

About (2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate

(2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate (PubChem CID 35290743) has the molecular formula C19H15ClO5S2 and a molecular weight of 422.91 g/mol. Its IUPAC name is (2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
PubChem CID35290743
Molecular FormulaC19H15ClO5S2
Molecular Weight422.91 g/mol
Exact Mass422.00
IUPAC Name(2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Oc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C19H15ClO5S2/c1-26(21,22)15-11-12-17(20)19(13-15)27(23,24)25-18-10-6-5-9-16(18)14-7-3-2-4-8-14/h2-13H,1H3
InChIKeyKQJSOFHOVZEWKN-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 (2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The IUPAC name of (2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate (CID 35290743) is (2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate.
What is the SMILES notation for (2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The canonical SMILES for (2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate is CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Oc2ccccc2-c2ccccc2)c1.
What is the InChIKey of (2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The InChIKey is KQJSOFHOVZEWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5S2/c1-26(21,22)15-11-12-17(20)19(13-15)27(23,24)25-18-10-6-5-9-16(18)14-7-3-2-4-8-14/h2-13H,1H3.
What are the key properties of (2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
(2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate 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 (2-phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 35290743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).