propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate

C13H15ClO5S — CID 65397872

IUPACpropyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCCOC(=O)C1COc2ccc(S(=O)(=O)Cl)cc2C1
InChIInChI=1S/C13H15ClO5S/c1-2-5-18-13(15)10-6-9-7-11(20(14,16)17)3-4-12(9)19-8-10/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyGVZMILUAEBGLSH-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.12
Rot. Bonds4

About propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate

propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 65397872) has the molecular formula C13H15ClO5S and a molecular weight of 318.78 g/mol. Its IUPAC name is propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namepropyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID65397872
Molecular FormulaC13H15ClO5S
Molecular Weight318.78 g/mol
Exact Mass318.03
IUPAC Namepropyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCCOC(=O)C1COc2ccc(S(=O)(=O)Cl)cc2C1
InChIInChI=1S/C13H15ClO5S/c1-2-5-18-13(15)10-6-9-7-11(20(14,16)17)3-4-12(9)19-8-10/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyGVZMILUAEBGLSH-UHFFFAOYSA-N
XLogP2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 65398834
(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 98119594
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
ethyl (2R)-5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 98113436
2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86897194
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640365
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645373

Frequently Asked Questions

What is the IUPAC name of propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate (CID 65397872) is propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate is CCCOC(=O)C1COc2ccc(S(=O)(=O)Cl)cc2C1.
What is the InChIKey of propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is GVZMILUAEBGLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5S/c1-2-5-18-13(15)10-6-9-7-11(20(14,16)17)3-4-12(9)19-8-10/h3-4,7,10H,2,5-6,8H2,1H3.
What are the key properties of propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate?
propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 318.78 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 65397872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).