(3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate

C14H10Cl2O4S — CID 171096579

IUPAC(3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate
SMILESCc1c(Cl)ccc(S(=O)(=O)Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C14H10Cl2O4S/c1-9-11(15)7-8-12(21(16,18)19)13(9)20-14(17)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyWONQTUQSXHAVIF-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.80
Rot. Bonds3

About (3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate

(3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate (PubChem CID 171096579) has the molecular formula C14H10Cl2O4S and a molecular weight of 345.20 g/mol. Its IUPAC name is (3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate.

Molecular Properties

Compound Name(3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate
PubChem CID171096579
Molecular FormulaC14H10Cl2O4S
Molecular Weight345.20 g/mol
Exact Mass343.97
IUPAC Name(3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate
SMILESCc1c(Cl)ccc(S(=O)(=O)Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C14H10Cl2O4S/c1-9-11(15)7-8-12(21(16,18)19)13(9)20-14(17)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyWONQTUQSXHAVIF-UHFFFAOYSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate?
The IUPAC name of (3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate (CID 171096579) is (3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate.
What is the SMILES notation for (3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate?
The canonical SMILES for (3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate is Cc1c(Cl)ccc(S(=O)(=O)Cl)c1OC(=O)c1ccccc1.
What is the InChIKey of (3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate?
The InChIKey is WONQTUQSXHAVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O4S/c1-9-11(15)7-8-12(21(16,18)19)13(9)20-14(17)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of (3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate?
(3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate has a molecular weight of 345.20 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-chlorosulfonyl-2-methylphenyl) benzoate is sourced from PubChem (CID 171096579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).