5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride

C15H15ClO4S — CID 134558903

IUPAC5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride
SMILESO=C1C=C(CCCCCS(=O)(=O)Cl)C(=O)c2ccccc21
InChIInChI=1S/C15H15ClO4S/c16-21(19,20)9-5-1-2-6-11-10-14(17)12-7-3-4-8-13(12)15(11)18/h3-4,7-8,10H,1-2,5-6,9H2
InChIKeyMGDIEMXVFMONID-UHFFFAOYSA-N
MW326.80 g/mol
LogP3.12
Rot. Bonds6

About 5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride

5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride (PubChem CID 134558903) has the molecular formula C15H15ClO4S and a molecular weight of 326.80 g/mol. Its IUPAC name is 5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride
PubChem CID134558903
Molecular FormulaC15H15ClO4S
Molecular Weight326.80 g/mol
Exact Mass326.04
IUPAC Name5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride
SMILESO=C1C=C(CCCCCS(=O)(=O)Cl)C(=O)c2ccccc21
InChIInChI=1S/C15H15ClO4S/c16-21(19,20)9-5-1-2-6-11-10-14(17)12-7-3-4-8-13(12)15(11)18/h3-4,7-8,10H,1-2,5-6,9H2
InChIKeyMGDIEMXVFMONID-UHFFFAOYSA-N
XLogP3.12
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
2-(15-hydroxypentadecyl)naphthalene-1,4-dione
CID 14907543
2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione
CID 139943427
2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione
CID 159661269
4-phenylbutane-1-sulfonyl chloride
CID 13237419
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione
CID 147060272
2-chloronaphthalene-1,4-dione
CID 12503870
5-chloro-2-dodecylnaphthalene-1,4-dione
CID 21325244
5-(1,3-dioxoisoindol-2-yl)pentane-1-sulfonyl chloride;thiohydroxylamine
CID 145227537
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride?
The IUPAC name of 5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride (CID 134558903) is 5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride.
What is the SMILES notation for 5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride?
The canonical SMILES for 5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride is O=C1C=C(CCCCCS(=O)(=O)Cl)C(=O)c2ccccc21.
What is the InChIKey of 5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride?
The InChIKey is MGDIEMXVFMONID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO4S/c16-21(19,20)9-5-1-2-6-11-10-14(17)12-7-3-4-8-13(12)15(11)18/h3-4,7-8,10H,1-2,5-6,9H2.
What are the key properties of 5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride?
5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride has a molecular weight of 326.80 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxonaphthalen-2-yl)pentane-1-sulfonyl chloride is sourced from PubChem (CID 134558903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).