(2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate

C20H17ClO5S2 — CID 25480607

IUPAC(2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)Oc2ccc(Cl)cc2Cc2ccccc2)c1
InChIInChI=1S/C20H17ClO5S2/c1-27(22,23)18-8-5-9-19(14-18)28(24,25)26-20-11-10-17(21)13-16(20)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3
InChIKeyCVTAGYIRPQBIKF-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.10
Rot. Bonds6

About (2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate

(2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate (PubChem CID 25480607) has the molecular formula C20H17ClO5S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is (2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate
PubChem CID25480607
Molecular FormulaC20H17ClO5S2
Molecular Weight436.94 g/mol
Exact Mass436.02
IUPAC Name(2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)Oc2ccc(Cl)cc2Cc2ccccc2)c1
InChIInChI=1S/C20H17ClO5S2/c1-27(22,23)18-8-5-9-19(14-18)28(24,25)26-20-11-10-17(21)13-16(20)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3
InChIKeyCVTAGYIRPQBIKF-UHFFFAOYSA-N
XLogP4.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.10
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

Bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate
CID 2799565
(4-Chloro-2-methylphenyl) 4-methylbenzenesulfonate
CID 346076
[2-(Trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35320348
(4-Chloro-2-methylphenyl) benzenesulfonate
CID 14572955
5-Chloro-4'-(phenylsulfonyl)biphenyl-2-ol
CID 67240920
[4-Chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenyl] benzenesulfonate
CID 88788874
[4-[4-(4-Chlorophenyl)sulfonylphenyl]phenyl] methanesulfonate
CID 10873550
(4-Chloro-2-cyclohexylphenyl) 3-methylsulfonylbenzenesulfonate
CID 25487387
(4-Chloro-5-methyl-2-propan-2-ylphenyl) 4-methylsulfonylbenzenesulfonate
CID 25658842
(2-Phenylphenyl) 2-chlorobenzenesulfonate
CID 26946680
(2-Methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
(2-Phenylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290743

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate?
The IUPAC name of (2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate (CID 25480607) is (2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate.
What is the SMILES notation for (2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate?
The canonical SMILES for (2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate is CS(=O)(=O)c1cccc(S(=O)(=O)Oc2ccc(Cl)cc2Cc2ccccc2)c1.
What is the InChIKey of (2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate?
The InChIKey is CVTAGYIRPQBIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5S2/c1-27(22,23)18-8-5-9-19(14-18)28(24,25)26-20-11-10-17(21)13-16(20)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3.
What are the key properties of (2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate?
(2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate has a molecular weight of 436.94 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 25480607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).