2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate

C14H22ClNO4S — CID 65373925

IUPAC2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCCCC(CC)COC(=O)c1cc(S(=O)(=O)Cl)cn1C
InChIInChI=1S/C14H22ClNO4S/c1-4-6-7-11(5-2)10-20-14(17)13-8-12(9-16(13)3)21(15,18)19/h8-9,11H,4-7,10H2,1-3H3
InChIKeyXBUCMBHMZWDNAI-UHFFFAOYSA-N
MW335.85 g/mol
LogP3.33
Rot. Bonds8

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

2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 65373925) has the molecular formula C14H22ClNO4S and a molecular weight of 335.85 g/mol. Its IUPAC name is 2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID65373925
Molecular FormulaC14H22ClNO4S
Molecular Weight335.85 g/mol
Exact Mass335.10
IUPAC Name2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCCCC(CC)COC(=O)c1cc(S(=O)(=O)Cl)cn1C
InChIInChI=1S/C14H22ClNO4S/c1-4-6-7-11(5-2)10-20-14(17)13-8-12(9-16(13)3)21(15,18)19/h8-9,11H,4-7,10H2,1-3H3
InChIKeyXBUCMBHMZWDNAI-UHFFFAOYSA-N
XLogP3.33
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.85
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396394
2-ethylhexyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65373732
2-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 103286133
1-methyl-5-(pentylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366972
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611653
butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611671
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
5-[ethyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65366824
benzoic acid;2-ethylhexyl benzoate
CID 90214866
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of 2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate (CID 65373925) is 2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for 2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate is CCCCC(CC)COC(=O)c1cc(S(=O)(=O)Cl)cn1C.
What is the InChIKey of 2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is XBUCMBHMZWDNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO4S/c1-4-6-7-11(5-2)10-20-14(17)13-8-12(9-16(13)3)21(15,18)19/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate?
2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 335.85 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 65373925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).