cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate

C12H16ClNO4S — CID 65397331

IUPACcyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)Cl)cc1C(=O)OC1CCCCC1
InChIInChI=1S/C12H16ClNO4S/c1-14-8-10(19(13,16)17)7-11(14)12(15)18-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3
InChIKeyKLMABAWCGOUPPX-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.44
Rot. Bonds3

About cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate

cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 65397331) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID65397331
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namecyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)Cl)cc1C(=O)OC1CCCCC1
InChIInChI=1S/C12H16ClNO4S/c1-14-8-10(19(13,16)17)7-11(14)12(15)18-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3
InChIKeyKLMABAWCGOUPPX-UHFFFAOYSA-N
XLogP2.44
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate (CID 65397331) is cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)Cl)cc1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is KLMABAWCGOUPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-14-8-10(19(13,16)17)7-11(14)12(15)18-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3.
What are the key properties of cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 305.78 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 65397331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).