(4-chloro-3-methylphenyl) benzenesulfonate

C13H11ClO3S — CID 26948597

IUPAC(4-chloro-3-methylphenyl) benzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C13H11ClO3S/c1-10-9-11(7-8-13(10)14)17-18(15,16)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyYBPXHGRYXAFTGI-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.42
Rot. Bonds3

About (4-chloro-3-methylphenyl) benzenesulfonate

(4-chloro-3-methylphenyl) benzenesulfonate (PubChem CID 26948597) has the molecular formula C13H11ClO3S and a molecular weight of 282.75 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) benzenesulfonate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) benzenesulfonate
PubChem CID26948597
Molecular FormulaC13H11ClO3S
Molecular Weight282.75 g/mol
Exact Mass282.01
IUPAC Name(4-chloro-3-methylphenyl) benzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C13H11ClO3S/c1-10-9-11(7-8-13(10)14)17-18(15,16)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyYBPXHGRYXAFTGI-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonylmethoxy)-1-chloro-2-methylbenzene
CID 15591978
(3-chlorophenyl) benzenesulfonate
CID 21122232
[3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate
CID 87311664
(4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate
CID 34119119
(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
CID 21386594
(2,5-dichlorophenyl) benzenesulfonate
CID 2193430
(6-methyl-3-pyridinyl) benzenesulfonate
CID 10538577
(2-chlorophenyl) benzenesulfonate
CID 21122233
N-(benzenesulfonyl)-2-(4-chloro-3-methylphenoxy)-N-phenylacetamide
CID 19217409
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) benzenesulfonate?
The IUPAC name of (4-chloro-3-methylphenyl) benzenesulfonate (CID 26948597) is (4-chloro-3-methylphenyl) benzenesulfonate.
What is the SMILES notation for (4-chloro-3-methylphenyl) benzenesulfonate?
The canonical SMILES for (4-chloro-3-methylphenyl) benzenesulfonate is Cc1cc(OS(=O)(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) benzenesulfonate?
The InChIKey is YBPXHGRYXAFTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3S/c1-10-9-11(7-8-13(10)14)17-18(15,16)12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of (4-chloro-3-methylphenyl) benzenesulfonate?
(4-chloro-3-methylphenyl) benzenesulfonate has a molecular weight of 282.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) benzenesulfonate is sourced from PubChem (CID 26948597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).