7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene

C17H15IO2S — CID 122675895

IUPAC7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene
SMILESCc1cccc(S(=O)(=O)C2=CCCc3cc(I)ccc32)c1
InChIInChI=1S/C17H15IO2S/c1-12-4-2-6-15(10-12)21(19,20)17-7-3-5-13-11-14(18)8-9-16(13)17/h2,4,6-11H,3,5H2,1H3
InChIKeyHWUZTNFTGBCUJH-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.36
Rot. Bonds2

About 7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene

7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene (PubChem CID 122675895) has the molecular formula C17H15IO2S and a molecular weight of 410.28 g/mol. Its IUPAC name is 7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene.

Molecular Properties

Compound Name7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene
PubChem CID122675895
Molecular FormulaC17H15IO2S
Molecular Weight410.28 g/mol
Exact Mass409.98
IUPAC Name7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene
SMILESCc1cccc(S(=O)(=O)C2=CCCc3cc(I)ccc32)c1
InChIInChI=1S/C17H15IO2S/c1-12-4-2-6-15(10-12)21(19,20)17-7-3-5-13-11-14(18)8-9-16(13)17/h2,4,6-11H,3,5H2,1H3
InChIKeyHWUZTNFTGBCUJH-UHFFFAOYSA-N
XLogP4.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylphenyl)sulfonylphenol
CID 134285490
1,3,5-trimethyl-2-(3-methylphenyl)sulfonylbenzene
CID 5134322
4-(3-methylphenyl)sulfonylphenol
CID 19739466
4-cyclopropylidene-1-(3-methylphenyl)sulfonylpiperidine
CID 121187182
(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
N-[1-(3-methylphenyl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 24702246
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
sodium 3-methylbenzenesulfonate
CID 23684709
1-methyl-3-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylbenzene
CID 71029961
1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene
CID 162084371
methyl-(3-methylphenyl)sulfonylazanide
CID 59280538

Frequently Asked Questions

What is the IUPAC name of 7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene?
The IUPAC name of 7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene (CID 122675895) is 7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene.
What is the SMILES notation for 7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene?
The canonical SMILES for 7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene is Cc1cccc(S(=O)(=O)C2=CCCc3cc(I)ccc32)c1.
What is the InChIKey of 7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene?
The InChIKey is HWUZTNFTGBCUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO2S/c1-12-4-2-6-15(10-12)21(19,20)17-7-3-5-13-11-14(18)8-9-16(13)17/h2,4,6-11H,3,5H2,1H3.
What are the key properties of 7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene?
7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene has a molecular weight of 410.28 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-4-(3-methylphenyl)sulfonyl-1,2-dihydronaphthalene is sourced from PubChem (CID 122675895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).