3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one

C18H16O5S — CID 2134720

IUPAC3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(S(=O)(=O)c3ccc(C)c(C)c3)cc2c1
InChIInChI=1S/C18H16O5S/c1-11-4-6-15(8-12(11)2)24(20,21)17-10-13-9-14(22-3)5-7-16(13)23-18(17)19/h4-10H,1-3H3
InChIKeyVRZZAMCJWMONTA-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.25
Rot. Bonds3

About 3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one

3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one (PubChem CID 2134720) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one
PubChem CID2134720
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(S(=O)(=O)c3ccc(C)c(C)c3)cc2c1
InChIInChI=1S/C18H16O5S/c1-11-4-6-15(8-12(11)2)24(20,21)17-10-13-9-14(22-3)5-7-16(13)23-18(17)19/h4-10H,1-3H3
InChIKeyVRZZAMCJWMONTA-UHFFFAOYSA-N
XLogP3.25
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7245877
6-methoxy-2-oxochromene-3-sulfonamide
CID 164608873
3-(2-fluorophenyl)sulfonyl-6-methoxychromen-2-one
CID 7246257
N-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-2-oxochromene-6-carboxamide
CID 46255904
6-methoxy-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one
CID 20931234
8-methoxy-3-(3-methoxyphenyl)sulfonylchromen-2-one
CID 22425061
6-chloro-3-(4-chlorophenyl)sulfonylchromen-2-one
CID 2134723
[3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate
CID 12701710
4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene
CID 58427648
3-(3-methylphenyl)sulfonylchromen-2-one
CID 12701708
4-chloro-3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinoline
CID 56923475
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one (CID 2134720) is 3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one is COc1ccc2oc(=O)c(S(=O)(=O)c3ccc(C)c(C)c3)cc2c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one?
The InChIKey is VRZZAMCJWMONTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-11-4-6-15(8-12(11)2)24(20,21)17-10-13-9-14(22-3)5-7-16(13)23-18(17)19/h4-10H,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one?
3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one has a molecular weight of 344.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one is sourced from PubChem (CID 2134720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).