(2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate

C13H17ClO4S2 — CID 79807442

IUPAC(2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2C)csc1S(=O)(=O)Cl
InChIInChI=1S/C13H17ClO4S2/c1-8-5-3-4-6-11(8)18-12(15)10-7-19-13(9(10)2)20(14,16)17/h7-8,11H,3-6H2,1-2H3
InChIKeyUUGRUTHEOKYXTG-UHFFFAOYSA-N
MW336.86 g/mol
LogP3.72
Rot. Bonds3

About (2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate

(2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate (PubChem CID 79807442) has the molecular formula C13H17ClO4S2 and a molecular weight of 336.86 g/mol. Its IUPAC name is (2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate
PubChem CID79807442
Molecular FormulaC13H17ClO4S2
Molecular Weight336.86 g/mol
Exact Mass336.03
IUPAC Name(2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2C)csc1S(=O)(=O)Cl
InChIInChI=1S/C13H17ClO4S2/c1-8-5-3-4-6-11(8)18-12(15)10-7-19-13(9(10)2)20(14,16)17/h7-8,11H,3-6H2,1-2H3
InChIKeyUUGRUTHEOKYXTG-UHFFFAOYSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropylethyl 5-chlorosulfonyl-4-methylthiophene-3-carboxylate
CID 106206949
4-(cyclopentylcarbamoyl)-3-methylthiophene-2-sulfonyl chloride
CID 79808886
cycloheptyl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79819218
4-carbamoyl-3-methylthiophene-2-sulfonyl chloride
CID 79807645
3-methyl-4-[(4-methylcyclohexyl)carbamoyl]thiophene-2-sulfonyl chloride
CID 79808381
(2-methylcyclohexyl) 2-(2-methylcyclohexyl)oxybenzoate
CID 57133413
cyclohexylmethyl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79818255
(2-methylcyclohexyl) 4-chloropyridine-3-carboxylate
CID 116628352
oxolan-3-yl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79818410
4-[(4-ethylcyclohexyl)carbamoyl]-3-methylthiophene-2-sulfonyl chloride
CID 79808812
(2-methylcyclohexyl) 3-amino-2-hydroxybenzoate
CID 113386632
(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate
CID 65380249

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate?
The IUPAC name of (2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate (CID 79807442) is (2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for (2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for (2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate is Cc1c(C(=O)OC2CCCCC2C)csc1S(=O)(=O)Cl.
What is the InChIKey of (2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate?
The InChIKey is UUGRUTHEOKYXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S2/c1-8-5-3-4-6-11(8)18-12(15)10-7-19-13(9(10)2)20(14,16)17/h7-8,11H,3-6H2,1-2H3.
What are the key properties of (2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate?
(2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate has a molecular weight of 336.86 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 5-chlorosulfonyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 79807442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).