(4-undec-10-ynoylphenyl) sulfite

C17H21O4S- — CID 57316746

IUPAC(4-undec-10-ynoylphenyl) sulfite
SMILESC#CCCCCCCCCC(=O)c1ccc(OS(=O)[O-])cc1
InChIInChI=1S/C17H22O4S/c1-2-3-4-5-6-7-8-9-10-17(18)15-11-13-16(14-12-15)21-22(19)20/h1,11-14H,3-10H2,(H,19,20)/p-1
InChIKeyJLFZFZAUCPFSPU-UHFFFAOYSA-M
MW321.42 g/mol
LogP3.80
Rot. Bonds11

About (4-undec-10-ynoylphenyl) sulfite

(4-undec-10-ynoylphenyl) sulfite (PubChem CID 57316746) has the molecular formula C17H21O4S- and a molecular weight of 321.42 g/mol. Its IUPAC name is (4-undec-10-ynoylphenyl) sulfite.

Molecular Properties

Compound Name(4-undec-10-ynoylphenyl) sulfite
PubChem CID57316746
Molecular FormulaC17H21O4S-
Molecular Weight321.42 g/mol
Exact Mass321.12
IUPAC Name(4-undec-10-ynoylphenyl) sulfite
SMILESC#CCCCCCCCCC(=O)c1ccc(OS(=O)[O-])cc1
InChIInChI=1S/C17H22O4S/c1-2-3-4-5-6-7-8-9-10-17(18)15-11-13-16(14-12-15)21-22(19)20/h1,11-14H,3-10H2,(H,19,20)/p-1
InChIKeyJLFZFZAUCPFSPU-UHFFFAOYSA-M
XLogP3.80
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]hex-5-yn-1-one
CID 115798397
1-(4-tert-butylphenyl)hex-5-yn-1-one
CID 115798436
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
1-phenylundec-10-yne-1,3-dione
CID 86258648
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
7-(4-methylsulfinylphenyl)-7-oxoheptanenitrile
CID 21396437
8-(4-iodophenyl)-8-oxooctanenitrile
CID 24723848

Frequently Asked Questions

What is the IUPAC name of (4-undec-10-ynoylphenyl) sulfite?
The IUPAC name of (4-undec-10-ynoylphenyl) sulfite (CID 57316746) is (4-undec-10-ynoylphenyl) sulfite.
What is the SMILES notation for (4-undec-10-ynoylphenyl) sulfite?
The canonical SMILES for (4-undec-10-ynoylphenyl) sulfite is C#CCCCCCCCCC(=O)c1ccc(OS(=O)[O-])cc1.
What is the InChIKey of (4-undec-10-ynoylphenyl) sulfite?
The InChIKey is JLFZFZAUCPFSPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22O4S/c1-2-3-4-5-6-7-8-9-10-17(18)15-11-13-16(14-12-15)21-22(19)20/h1,11-14H,3-10H2,(H,19,20)/p-1.
What are the key properties of (4-undec-10-ynoylphenyl) sulfite?
(4-undec-10-ynoylphenyl) sulfite has a molecular weight of 321.42 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-undec-10-ynoylphenyl) sulfite is sourced from PubChem (CID 57316746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).