(4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate

C19H21ClO5S2 — CID 25487387

IUPAC(4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)Oc2ccc(Cl)cc2C2CCCCC2)c1
InChIInChI=1S/C19H21ClO5S2/c1-26(21,22)16-8-5-9-17(13-16)27(23,24)25-19-11-10-15(20)12-18(19)14-6-3-2-4-7-14/h5,8-14H,2-4,6-7H2,1H3
InChIKeyVDIJQKPCZVBDAR-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.56
Rot. Bonds5

About (4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate

(4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate (PubChem CID 25487387) has the molecular formula C19H21ClO5S2 and a molecular weight of 428.96 g/mol. Its IUPAC name is (4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate
PubChem CID25487387
Molecular FormulaC19H21ClO5S2
Molecular Weight428.96 g/mol
Exact Mass428.05
IUPAC Name(4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)Oc2ccc(Cl)cc2C2CCCCC2)c1
InChIInChI=1S/C19H21ClO5S2/c1-26(21,22)16-8-5-9-17(13-16)27(23,24)25-19-11-10-15(20)12-18(19)14-6-3-2-4-7-14/h5,8-14H,2-4,6-7H2,1H3
InChIKeyVDIJQKPCZVBDAR-UHFFFAOYSA-N
XLogP4.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.56
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-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate?
The IUPAC name of (4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate (CID 25487387) is (4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate.
What is the SMILES notation for (4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate?
The canonical SMILES for (4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate is CS(=O)(=O)c1cccc(S(=O)(=O)Oc2ccc(Cl)cc2C2CCCCC2)c1.
What is the InChIKey of (4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate?
The InChIKey is VDIJQKPCZVBDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO5S2/c1-26(21,22)16-8-5-9-17(13-16)27(23,24)25-19-11-10-15(20)12-18(19)14-6-3-2-4-7-14/h5,8-14H,2-4,6-7H2,1H3.
What are the key properties of (4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate?
(4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate has a molecular weight of 428.96 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 25487387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).