(2-methoxyphenyl) 2-chlorobenzenesulfonate

C13H11ClO4S — CID 26946769

IUPAC(2-methoxyphenyl) 2-chlorobenzenesulfonate
SMILESCOc1ccccc1OS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C13H11ClO4S/c1-17-11-7-3-4-8-12(11)18-19(15,16)13-9-5-2-6-10(13)14/h2-9H,1H3
InChIKeyWUJMTNHQSHUENQ-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.12
Rot. Bonds4

About (2-methoxyphenyl) 2-chlorobenzenesulfonate

(2-methoxyphenyl) 2-chlorobenzenesulfonate (PubChem CID 26946769) has the molecular formula C13H11ClO4S and a molecular weight of 298.75 g/mol. Its IUPAC name is (2-methoxyphenyl) 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2-methoxyphenyl) 2-chlorobenzenesulfonate
PubChem CID26946769
Molecular FormulaC13H11ClO4S
Molecular Weight298.75 g/mol
Exact Mass298.01
IUPAC Name(2-methoxyphenyl) 2-chlorobenzenesulfonate
SMILESCOc1ccccc1OS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C13H11ClO4S/c1-17-11-7-3-4-8-12(11)18-19(15,16)13-9-5-2-6-10(13)14/h2-9H,1H3
InChIKeyWUJMTNHQSHUENQ-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate
CID 21069391
(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 172894052
(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
CID 26946757
(2-methoxyphenyl) quinoline-8-sulfonate
CID 15944591
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914
propyl 3-[4-(2-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 164852801
(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39617899
1-chloro-2-methoxybenzene
CID 13011
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate
CID 26948972
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 2-chlorobenzenesulfonate?
The IUPAC name of (2-methoxyphenyl) 2-chlorobenzenesulfonate (CID 26946769) is (2-methoxyphenyl) 2-chlorobenzenesulfonate.
What is the SMILES notation for (2-methoxyphenyl) 2-chlorobenzenesulfonate?
The canonical SMILES for (2-methoxyphenyl) 2-chlorobenzenesulfonate is COc1ccccc1OS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of (2-methoxyphenyl) 2-chlorobenzenesulfonate?
The InChIKey is WUJMTNHQSHUENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4S/c1-17-11-7-3-4-8-12(11)18-19(15,16)13-9-5-2-6-10(13)14/h2-9H,1H3.
What are the key properties of (2-methoxyphenyl) 2-chlorobenzenesulfonate?
(2-methoxyphenyl) 2-chlorobenzenesulfonate has a molecular weight of 298.75 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 2-chlorobenzenesulfonate is sourced from PubChem (CID 26946769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).