6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene

C19H20O5S — CID 19742847

IUPAC6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene
SMILESCOC(OC)C1(C)C=Cc2cc(S(=O)(=O)c3ccccc3)ccc2O1
InChIInChI=1S/C19H20O5S/c1-19(18(22-2)23-3)12-11-14-13-16(9-10-17(14)24-19)25(20,21)15-7-5-4-6-8-15/h4-13,18H,1-3H3
InChIKeyPVAVNJDHTNKLEI-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.30
Rot. Bonds5

About 6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene

6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene (PubChem CID 19742847) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene.

Molecular Properties

Compound Name6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene
PubChem CID19742847
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene
SMILESCOC(OC)C1(C)C=Cc2cc(S(=O)(=O)c3ccccc3)ccc2O1
InChIInChI=1S/C19H20O5S/c1-19(18(22-2)23-3)12-11-14-13-16(9-10-17(14)24-19)25(20,21)15-7-5-4-6-8-15/h4-13,18H,1-3H3
InChIKeyPVAVNJDHTNKLEI-UHFFFAOYSA-N
XLogP3.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromen-4-yl]pyridine
CID 18987725
2,2-dimethyl-6-methylsulfonylchromene
CID 14210386
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
7-(benzenesulfonyl)-2,2-dimethyl-4-methylidene-3H-chromene
CID 89271149
5-(benzenesulfonyl)-1H-indazol-3-amine
CID 66736165
benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane
CID 157418553
4-(benzenesulfonyl)-2-(trifluoromethyl)aniline
CID 121234890
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
(3S,4R)-4-amino-6-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-3-ol;2-hydroxy-2-phenylacetic acid
CID 162118457
N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenyl-4-propan-2-ylbenzenesulfonamide
CID 176969992
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene?
The IUPAC name of 6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene (CID 19742847) is 6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene.
What is the SMILES notation for 6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene?
The canonical SMILES for 6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene is COC(OC)C1(C)C=Cc2cc(S(=O)(=O)c3ccccc3)ccc2O1.
What is the InChIKey of 6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene?
The InChIKey is PVAVNJDHTNKLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5S/c1-19(18(22-2)23-3)12-11-14-13-16(9-10-17(14)24-19)25(20,21)15-7-5-4-6-8-15/h4-13,18H,1-3H3.
What are the key properties of 6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene?
6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene has a molecular weight of 360.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-2-(dimethoxymethyl)-2-methylchromene is sourced from PubChem (CID 19742847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).