methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate

C12H9ClO4S2 — CID 14145082

IUPACmethyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H9ClO4S2/c1-17-12(14)11-10(19(13,15)16)7-9(18-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPVEJBOPTYAPXOM-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.13
Rot. Bonds3

About methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate

methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate (PubChem CID 14145082) has the molecular formula C12H9ClO4S2 and a molecular weight of 316.79 g/mol. Its IUPAC name is methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate
PubChem CID14145082
Molecular FormulaC12H9ClO4S2
Molecular Weight316.79 g/mol
Exact Mass315.96
IUPAC Namemethyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H9ClO4S2/c1-17-12(14)11-10(19(13,15)16)7-9(18-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPVEJBOPTYAPXOM-UHFFFAOYSA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate (CID 14145082) is methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1S(=O)(=O)Cl.
What is the InChIKey of methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate?
The InChIKey is PVEJBOPTYAPXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4S2/c1-17-12(14)11-10(19(13,15)16)7-9(18-11)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate?
methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorosulfonyl-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 14145082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).