(5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate

C14H13ClO4S2 — CID 47058844

IUPAC(5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2ccc(Cl)s2)cc1S(C)(=O)=O
InChIInChI=1S/C14H13ClO4S2/c1-9-3-4-10(7-12(9)21(2,17)18)14(16)19-8-11-5-6-13(15)20-11/h3-7H,8H2,1-2H3
InChIKeyUDHOGDZTPQWTDI-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.47
Rot. Bonds4

About (5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate

(5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate (PubChem CID 47058844) has the molecular formula C14H13ClO4S2 and a molecular weight of 344.84 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate
PubChem CID47058844
Molecular FormulaC14H13ClO4S2
Molecular Weight344.84 g/mol
Exact Mass343.99
IUPAC Name(5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2ccc(Cl)s2)cc1S(C)(=O)=O
InChIInChI=1S/C14H13ClO4S2/c1-9-3-4-10(7-12(9)21(2,17)18)14(16)19-8-11-5-6-13(15)20-11/h3-7H,8H2,1-2H3
InChIKeyUDHOGDZTPQWTDI-UHFFFAOYSA-N
XLogP3.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate?
The IUPAC name of (5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate (CID 47058844) is (5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate is Cc1ccc(C(=O)OCc2ccc(Cl)s2)cc1S(C)(=O)=O.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate?
The InChIKey is UDHOGDZTPQWTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4S2/c1-9-3-4-10(7-12(9)21(2,17)18)14(16)19-8-11-5-6-13(15)20-11/h3-7H,8H2,1-2H3.
What are the key properties of (5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate?
(5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate has a molecular weight of 344.84 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl 4-methyl-3-methylsulfonylbenzoate is sourced from PubChem (CID 47058844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).