(2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate

C14H19ClO4S2 — CID 115994120

IUPAC(2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
SMILESCCC1CCCCC1OC(=O)c1cc(S(=O)(=O)Cl)c(C)s1
InChIInChI=1S/C14H19ClO4S2/c1-3-10-6-4-5-7-11(10)19-14(16)12-8-13(9(2)20-12)21(15,17)18/h8,10-11H,3-7H2,1-2H3
InChIKeyUQILWWVQYUZNRU-UHFFFAOYSA-N
MW350.89 g/mol
LogP4.11
Rot. Bonds4

About (2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate

(2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate (PubChem CID 115994120) has the molecular formula C14H19ClO4S2 and a molecular weight of 350.89 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
PubChem CID115994120
Molecular FormulaC14H19ClO4S2
Molecular Weight350.89 g/mol
Exact Mass350.04
IUPAC Name(2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
SMILESCCC1CCCCC1OC(=O)c1cc(S(=O)(=O)Cl)c(C)s1
InChIInChI=1S/C14H19ClO4S2/c1-3-10-6-4-5-7-11(10)19-14(16)12-8-13(9(2)20-12)21(15,17)18/h8,10-11H,3-7H2,1-2H3
InChIKeyUQILWWVQYUZNRU-UHFFFAOYSA-N
XLogP4.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-(chlorosulfonyl)-5-phenylthiophene-2-carboxylate
CID 14145082
2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate
CID 146164735
Methyl 3-(chlorosulfonyl)-5-(2-fluorophenyl)thiophene-2-carboxylate
CID 73994849
Methyl 3-(chlorosulfonyl)-5-(3-fluorophenyl)thiophene-2-carboxylate
CID 73994853
Methyl 3-(chlorosulfonyl)-5-(4-fluorophenyl)thiophene-2-carboxylate
CID 73994857
2-Thiophenecarboxylic acid, 6-ethyl-2-octyl ester
CID 573999
2-Thiophenecarboxylic acid, 2-ethylcyclohexyl ester
CID 574067
Methyl 5-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 14501915
Methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 14501926
Methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 14501961
Methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate
CID 14501981
Methyl 6-(methylsulfonyloxymethyl)-4,5-dihydro-1-benzothiophene-2-carboxylate
CID 14502008

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
The IUPAC name of (2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate (CID 115994120) is (2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for (2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for (2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate is CCC1CCCCC1OC(=O)c1cc(S(=O)(=O)Cl)c(C)s1.
What is the InChIKey of (2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
The InChIKey is UQILWWVQYUZNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S2/c1-3-10-6-4-5-7-11(10)19-14(16)12-8-13(9(2)20-12)21(15,17)18/h8,10-11H,3-7H2,1-2H3.
What are the key properties of (2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
(2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate has a molecular weight of 350.89 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 115994120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).