(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate

C14H13ClO5S — CID 26946259

IUPAC(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H13ClO5S/c1-18-12-7-8-13(19-2)14(9-12)21(16,17)20-11-5-3-10(15)4-6-11/h3-9H,1-2H3
InChIKeyQHNVHBMWILRWNP-UHFFFAOYSA-N
MW328.77 g/mol
LogP3.12
Rot. Bonds5

About (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate

(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate (PubChem CID 26946259) has the molecular formula C14H13ClO5S and a molecular weight of 328.77 g/mol. Its IUPAC name is (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
PubChem CID26946259
Molecular FormulaC14H13ClO5S
Molecular Weight328.77 g/mol
Exact Mass328.02
IUPAC Name(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H13ClO5S/c1-18-12-7-8-13(19-2)14(9-12)21(16,17)20-11-5-3-10(15)4-6-11/h3-9H,1-2H3
InChIKeyQHNVHBMWILRWNP-UHFFFAOYSA-N
XLogP3.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 172894052
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
CID 7574279
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
methyl 5-chloro-2-methoxybenzenesulfonate
CID 89056294
(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate
CID 2282376
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
dibenzofuran-2-yl 2,5-dimethoxybenzenesulfonate
CID 2133595

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate?
The IUPAC name of (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate (CID 26946259) is (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate?
The canonical SMILES for (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate is COc1ccc(OC)c(S(=O)(=O)Oc2ccc(Cl)cc2)c1.
What is the InChIKey of (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate?
The InChIKey is QHNVHBMWILRWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5S/c1-18-12-7-8-13(19-2)14(9-12)21(16,17)20-11-5-3-10(15)4-6-11/h3-9H,1-2H3.
What are the key properties of (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate?
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate has a molecular weight of 328.77 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 26946259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).