(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate

C14H13ClO5S — CID 172894052

IUPAC(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2ccccc2Cl)c1
InChIInChI=1S/C14H13ClO5S/c1-18-10-7-8-13(19-2)14(9-10)21(16,17)20-12-6-4-3-5-11(12)15/h3-9H,1-2H3
InChIKeyMNQJEQNQCVBKHR-UHFFFAOYSA-N
MW328.77 g/mol
LogP3.12
Rot. Bonds5

About (2-chlorophenyl) 2,5-dimethoxybenzenesulfonate

(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate (PubChem CID 172894052) has the molecular formula C14H13ClO5S and a molecular weight of 328.77 g/mol. Its IUPAC name is (2-chlorophenyl) 2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
PubChem CID172894052
Molecular FormulaC14H13ClO5S
Molecular Weight328.77 g/mol
Exact Mass328.02
IUPAC Name(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2ccccc2Cl)c1
InChIInChI=1S/C14H13ClO5S/c1-18-10-7-8-13(19-2)14(9-10)21(16,17)20-12-6-4-3-5-11(12)15/h3-9H,1-2H3
InChIKeyMNQJEQNQCVBKHR-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'}

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Related Compounds

(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
CID 7574279
(2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate
CID 3982638
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
dibenzofuran-2-yl 2,5-dimethoxybenzenesulfonate
CID 2133595
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518
2-(2-chlorophenoxy)-1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 26419289
N-(3-chloro-4-hydroxynaphthalen-1-yl)-2,5-dimethoxybenzenesulfonamide
CID 58565637

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 2,5-dimethoxybenzenesulfonate?
The IUPAC name of (2-chlorophenyl) 2,5-dimethoxybenzenesulfonate (CID 172894052) is (2-chlorophenyl) 2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (2-chlorophenyl) 2,5-dimethoxybenzenesulfonate?
The canonical SMILES for (2-chlorophenyl) 2,5-dimethoxybenzenesulfonate is COc1ccc(OC)c(S(=O)(=O)Oc2ccccc2Cl)c1.
What is the InChIKey of (2-chlorophenyl) 2,5-dimethoxybenzenesulfonate?
The InChIKey is MNQJEQNQCVBKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5S/c1-18-10-7-8-13(19-2)14(9-10)21(16,17)20-12-6-4-3-5-11(12)15/h3-9H,1-2H3.
What are the key properties of (2-chlorophenyl) 2,5-dimethoxybenzenesulfonate?
(2-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 (2-chlorophenyl) 2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 172894052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).