(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate

C17H19ClO5S2 — CID 35292429

IUPAC(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCc1ccc(C(C)C)c(OS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C17H19ClO5S2/c1-11(2)14-7-5-12(3)9-16(14)23-25(21,22)17-10-13(24(4,19)20)6-8-15(17)18/h5-11H,1-4H3
InChIKeyOGVDQMZKVZLGMT-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.94
Rot. Bonds5

About (5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate

(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate (PubChem CID 35292429) has the molecular formula C17H19ClO5S2 and a molecular weight of 402.92 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
PubChem CID35292429
Molecular FormulaC17H19ClO5S2
Molecular Weight402.92 g/mol
Exact Mass402.04
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCc1ccc(C(C)C)c(OS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C17H19ClO5S2/c1-11(2)14-7-5-12(3)9-16(14)23-25(21,22)17-10-13(24(4,19)20)6-8-15(17)18/h5-11H,1-4H3
InChIKeyOGVDQMZKVZLGMT-UHFFFAOYSA-N
XLogP3.94
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.94
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

(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
(5-methyl-2-propan-2-ylphenyl) 5-bromo-2-chloropyridine-3-sulfonate
CID 55907034
(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35308324
[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35320348
(4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35294249
(2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate
CID 171326023
N-(2-methyl-5-methylsulfonylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 26811243
(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate
CID 75447874
(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35298150
2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 1075300
(2R)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 94057718
(2R)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 100724187

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate (CID 35292429) is (5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate is Cc1ccc(C(C)C)c(OS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The InChIKey is OGVDQMZKVZLGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO5S2/c1-11(2)14-7-5-12(3)9-16(14)23-25(21,22)17-10-13(24(4,19)20)6-8-15(17)18/h5-11H,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate has a molecular weight of 402.92 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 35292429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).