1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde

C22H22O3S — CID 177387352

IUPAC1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)c2cc(C)c3cc(C(C)C)ccc(C=O)c2-3)cc1
InChIInChI=1S/C22H22O3S/c1-14(2)17-7-8-18(13-23)22-20(12-17)16(4)11-21(22)26(24,25)19-9-5-15(3)6-10-19/h5-14H,1-4H3
InChIKeyHMZMFHIKWNJIHP-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.18
Rot. Bonds4

About 1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde

1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde (PubChem CID 177387352) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde
PubChem CID177387352
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)c2cc(C)c3cc(C(C)C)ccc(C=O)c2-3)cc1
InChIInChI=1S/C22H22O3S/c1-14(2)17-7-8-18(13-23)22-20(12-17)16(4)11-21(22)26(24,25)19-9-5-15(3)6-10-19/h5-14H,1-4H3
InChIKeyHMZMFHIKWNJIHP-UHFFFAOYSA-N
XLogP5.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline
CID 161377297
3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile
CID 15315859
4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride
CID 54521473
3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid
CID 56623796
3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene
CID 132556497
2-methyl-5-(3-propan-2-ylphenyl)benzaldehyde
CID 175665650
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 176666270
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547
1,4-dimethyl-6-propan-2-ylazulene
CID 19861187

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde?
The IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde (CID 177387352) is 1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde.
What is the SMILES notation for 1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde?
The canonical SMILES for 1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde is Cc1ccc(S(=O)(=O)c2cc(C)c3cc(C(C)C)ccc(C=O)c2-3)cc1.
What is the InChIKey of 1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde?
The InChIKey is HMZMFHIKWNJIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-14(2)17-7-8-18(13-23)22-20(12-17)16(4)11-21(22)26(24,25)19-9-5-15(3)6-10-19/h5-14H,1-4H3.
What are the key properties of 1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde?
1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde has a molecular weight of 366.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde is sourced from PubChem (CID 177387352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).