methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate

C14H16O5S — CID 174301224

IUPACmethylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate
SMILESCS(=O)(=O)OC(=O)c1cc(C2CC2)cc2c1OCCC2
InChIInChI=1S/C14H16O5S/c1-20(16,17)19-14(15)12-8-11(9-4-5-9)7-10-3-2-6-18-13(10)12/h7-9H,2-6H2,1H3
InChIKeyZDPQEEPWOCYUTQ-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.01
Rot. Bonds3

About methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate

methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate (PubChem CID 174301224) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate.

Molecular Properties

Compound Namemethylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate
PubChem CID174301224
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Namemethylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate
SMILESCS(=O)(=O)OC(=O)c1cc(C2CC2)cc2c1OCCC2
InChIInChI=1S/C14H16O5S/c1-20(16,17)19-14(15)12-8-11(9-4-5-9)7-10-3-2-6-18-13(10)12/h7-9H,2-6H2,1H3
InChIKeyZDPQEEPWOCYUTQ-UHFFFAOYSA-N
XLogP2.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate
CID 175517947
1-(6-chloro-3,4-dihydro-2H-chromen-8-yl)ethanone
CID 10560433
1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
CID 82241376
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
ethyl 8-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxylate
CID 66685727
5-ethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 10058395
8-chloro-3,4-dihydro-2H-chromen-6-ol
CID 84659825
ethyl 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-carboxylate
CID 116986435
6-chloro-N-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 158603842
methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate
CID 131747946
2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one
CID 82245104
(2,3-dimethylphenyl) 3,4-dihydro-2H-chromene-8-carboxylate
CID 90702870

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate?
The IUPAC name of methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate (CID 174301224) is methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate.
What is the SMILES notation for methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate?
The canonical SMILES for methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate is CS(=O)(=O)OC(=O)c1cc(C2CC2)cc2c1OCCC2.
What is the InChIKey of methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate?
The InChIKey is ZDPQEEPWOCYUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-20(16,17)19-14(15)12-8-11(9-4-5-9)7-10-3-2-6-18-13(10)12/h7-9H,2-6H2,1H3.
What are the key properties of methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate?
methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate has a molecular weight of 296.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate is sourced from PubChem (CID 174301224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).