(3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate

C14H19ClO4S2 — CID 65375705

IUPAC(3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate
SMILESCCC1CCCC(OC(=O)Cc2ccc(S(=O)(=O)Cl)s2)C1
InChIInChI=1S/C14H19ClO4S2/c1-2-10-4-3-5-11(8-10)19-13(16)9-12-6-7-14(20-12)21(15,17)18/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyBNXJOACVHDWEAM-UHFFFAOYSA-N
MW350.89 g/mol
LogP3.73
Rot. Bonds5

About (3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate

(3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate (PubChem CID 65375705) has the molecular formula C14H19ClO4S2 and a molecular weight of 350.89 g/mol. Its IUPAC name is (3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate.

Molecular Properties

Compound Name(3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate
PubChem CID65375705
Molecular FormulaC14H19ClO4S2
Molecular Weight350.89 g/mol
Exact Mass350.04
IUPAC Name(3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate
SMILESCCC1CCCC(OC(=O)Cc2ccc(S(=O)(=O)Cl)s2)C1
InChIInChI=1S/C14H19ClO4S2/c1-2-10-4-3-5-11(8-10)19-13(16)9-12-6-7-14(20-12)21(15,17)18/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyBNXJOACVHDWEAM-UHFFFAOYSA-N
XLogP3.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate?
The IUPAC name of (3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate (CID 65375705) is (3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate.
What is the SMILES notation for (3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate?
The canonical SMILES for (3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate is CCC1CCCC(OC(=O)Cc2ccc(S(=O)(=O)Cl)s2)C1.
What is the InChIKey of (3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate?
The InChIKey is BNXJOACVHDWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S2/c1-2-10-4-3-5-11(8-10)19-13(16)9-12-6-7-14(20-12)21(15,17)18/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of (3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate?
(3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate has a molecular weight of 350.89 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate is sourced from PubChem (CID 65375705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).