(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate

C14H13ClO5S2 — CID 35290322

IUPAC(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCc1ccccc1OS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H13ClO5S2/c1-10-5-3-4-6-13(10)20-22(18,19)14-9-11(21(2,16)17)7-8-12(14)15/h3-9H,1-2H3
InChIKeySJTQNZRYMYXFDS-UHFFFAOYSA-N
MW360.84 g/mol
LogP2.82
Rot. Bonds4

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

(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate (PubChem CID 35290322) has the molecular formula C14H13ClO5S2 and a molecular weight of 360.84 g/mol. Its IUPAC name is (2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
PubChem CID35290322
Molecular FormulaC14H13ClO5S2
Molecular Weight360.84 g/mol
Exact Mass359.99
IUPAC Name(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCc1ccccc1OS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H13ClO5S2/c1-10-5-3-4-6-13(10)20-22(18,19)14-9-11(21(2,16)17)7-8-12(14)15/h3-9H,1-2H3
InChIKeySJTQNZRYMYXFDS-UHFFFAOYSA-N
XLogP2.82
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.82
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-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35320348
(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497
4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid
CID 45413640
(4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35294249
(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35292429
(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35308324
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914
(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate
CID 21069391
(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769
(2-methylphenyl) 4-sulfamoylbenzenesulfonate
CID 26526951
(2-methylphenyl) 2,5-diaminobenzenesulfonate
CID 148945769
(2-chloro-4-methylsulfonylphenyl)-(2-methylphenyl)methanone
CID 174297294

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The IUPAC name of (2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate (CID 35290322) is (2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate.
What is the SMILES notation for (2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The canonical SMILES for (2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate is Cc1ccccc1OS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of (2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The InChIKey is SJTQNZRYMYXFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5S2/c1-10-5-3-4-6-13(10)20-22(18,19)14-9-11(21(2,16)17)7-8-12(14)15/h3-9H,1-2H3.
What are the key properties of (2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate has a molecular weight of 360.84 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 35290322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).