octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate

C14H21ClO5S — CID 65375670

IUPACoctyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(S(=O)(=O)Cl)c(C)o1
InChIInChI=1S/C14H21ClO5S/c1-3-4-5-6-7-8-9-19-14(16)12-10-13(11(2)20-12)21(15,17)18/h10H,3-9H2,1-2H3
InChIKeyAVAHNQXPXYAHRB-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.03
Rot. Bonds9

About octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate

octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate (PubChem CID 65375670) has the molecular formula C14H21ClO5S and a molecular weight of 336.84 g/mol. Its IUPAC name is octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Nameoctyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
PubChem CID65375670
Molecular FormulaC14H21ClO5S
Molecular Weight336.84 g/mol
Exact Mass336.08
IUPAC Nameoctyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(S(=O)(=O)Cl)c(C)o1
InChIInChI=1S/C14H21ClO5S/c1-3-4-5-6-7-8-9-19-14(16)12-10-13(11(2)20-12)21(15,17)18/h10H,3-9H2,1-2H3
InChIKeyAVAHNQXPXYAHRB-UHFFFAOYSA-N
XLogP4.03
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65373543
2-ethylhexyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65373732
2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 103181618
hexyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382703
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280
cyclohexylmethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65374723
heptyl 2-chlorosulfonylbenzoate
CID 87744508
hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897
octyl 5-nitrofuran-2-carboxylate
CID 5106395
oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65374325
5-(2-methoxyethylcarbamoyl)-2-methylfuran-3-sulfonyl chloride
CID 65368796
pentyl 4-methylfuran-2-carboxylate
CID 174793102

Frequently Asked Questions

What is the IUPAC name of octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The IUPAC name of octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate (CID 65375670) is octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate.
What is the SMILES notation for octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The canonical SMILES for octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate is CCCCCCCCOC(=O)c1cc(S(=O)(=O)Cl)c(C)o1.
What is the InChIKey of octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The InChIKey is AVAHNQXPXYAHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO5S/c1-3-4-5-6-7-8-9-19-14(16)12-10-13(11(2)20-12)21(15,17)18/h10H,3-9H2,1-2H3.
What are the key properties of octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate has a molecular weight of 336.84 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate is sourced from PubChem (CID 65375670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).