7-iodohepta-1,2-dien-3-ylsulfonylbenzene

C13H15IO2S — CID 15751078

IUPAC7-iodohepta-1,2-dien-3-ylsulfonylbenzene
SMILESC=C=C(CCCCI)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15IO2S/c1-2-12(8-6-7-11-14)17(15,16)13-9-4-3-5-10-13/h3-5,9-10H,1,6-8,11H2
InChIKeyPDTCAHJVMIANMK-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.73
Rot. Bonds6

About 7-iodohepta-1,2-dien-3-ylsulfonylbenzene

7-iodohepta-1,2-dien-3-ylsulfonylbenzene (PubChem CID 15751078) has the molecular formula C13H15IO2S and a molecular weight of 362.23 g/mol. Its IUPAC name is 7-iodohepta-1,2-dien-3-ylsulfonylbenzene.

Molecular Properties

Compound Name7-iodohepta-1,2-dien-3-ylsulfonylbenzene
PubChem CID15751078
Molecular FormulaC13H15IO2S
Molecular Weight362.23 g/mol
Exact Mass361.98
IUPAC Name7-iodohepta-1,2-dien-3-ylsulfonylbenzene
SMILESC=C=C(CCCCI)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15IO2S/c1-2-12(8-6-7-11-14)17(15,16)13-9-4-3-5-10-13/h3-5,9-10H,1,6-8,11H2
InChIKeyPDTCAHJVMIANMK-UHFFFAOYSA-N
XLogP3.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate
CID 102318627
1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene
CID 15758903
1-but-2-ynoxybuta-2,3-dien-2-ylsulfonylbenzene
CID 16724428
buta-2,3-dien-2-ylsulfonylbenzene
CID 11830311
N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 11517249
7-(benzenesulfonyl)heptanoic acid
CID 70396928
N-(4-iodobutyl)benzenesulfonamide
CID 106846581
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10767849
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 102175793
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11003970
3,13-diiodotrideca-1,2-diene
CID 90047143
1-cyclopropylocta-1,2-dien-7-yn-3-ylsulfonylbenzene
CID 102283005

Frequently Asked Questions

What is the IUPAC name of 7-iodohepta-1,2-dien-3-ylsulfonylbenzene?
The IUPAC name of 7-iodohepta-1,2-dien-3-ylsulfonylbenzene (CID 15751078) is 7-iodohepta-1,2-dien-3-ylsulfonylbenzene.
What is the SMILES notation for 7-iodohepta-1,2-dien-3-ylsulfonylbenzene?
The canonical SMILES for 7-iodohepta-1,2-dien-3-ylsulfonylbenzene is C=C=C(CCCCI)S(=O)(=O)c1ccccc1.
What is the InChIKey of 7-iodohepta-1,2-dien-3-ylsulfonylbenzene?
The InChIKey is PDTCAHJVMIANMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO2S/c1-2-12(8-6-7-11-14)17(15,16)13-9-4-3-5-10-13/h3-5,9-10H,1,6-8,11H2.
What are the key properties of 7-iodohepta-1,2-dien-3-ylsulfonylbenzene?
7-iodohepta-1,2-dien-3-ylsulfonylbenzene has a molecular weight of 362.23 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodohepta-1,2-dien-3-ylsulfonylbenzene is sourced from PubChem (CID 15751078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).