oct-2-ynyl (S)-4-methylbenzenesulfinate

C15H20O2S — CID 166449595

IUPACoct-2-ynyl (S)-4-methylbenzenesulfinate
SMILESCCCCCC#CCO[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O2S/c1-3-4-5-6-7-8-13-17-18(16)15-11-9-14(2)10-12-15/h9-12H,3-6,13H2,1-2H3/t18-/m0/s1
InChIKeyDDLZRBRWEBZCBP-SFHVURJKSA-N
MW264.39 g/mol
LogP3.62
Rot. Bonds6

About oct-2-ynyl (S)-4-methylbenzenesulfinate

oct-2-ynyl (S)-4-methylbenzenesulfinate (PubChem CID 166449595) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is oct-2-ynyl (S)-4-methylbenzenesulfinate.

Molecular Properties

Compound Nameoct-2-ynyl (S)-4-methylbenzenesulfinate
PubChem CID166449595
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Nameoct-2-ynyl (S)-4-methylbenzenesulfinate
SMILESCCCCCC#CCO[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O2S/c1-3-4-5-6-7-8-13-17-18(16)15-11-9-14(2)10-12-15/h9-12H,3-6,13H2,1-2H3/t18-/m0/s1
InChIKeyDDLZRBRWEBZCBP-SFHVURJKSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate
CID 166449564
[(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate
CID 166449544
2-ethylhexyl 4-methylbenzenesulfinate
CID 132580944
3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate
CID 166449584
1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene
CID 57359427
1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
2-hydroxyethyl 4-methylbenzenesulfinate
CID 122485647
1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
formaldehyde;hexane;1,4-xylene
CID 143308406
tridec-2-ynyl 2-methylbenzoate
CID 530659
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91737084

Frequently Asked Questions

What is the IUPAC name of oct-2-ynyl (S)-4-methylbenzenesulfinate?
The IUPAC name of oct-2-ynyl (S)-4-methylbenzenesulfinate (CID 166449595) is oct-2-ynyl (S)-4-methylbenzenesulfinate.
What is the SMILES notation for oct-2-ynyl (S)-4-methylbenzenesulfinate?
The canonical SMILES for oct-2-ynyl (S)-4-methylbenzenesulfinate is CCCCCC#CCO[S@](=O)c1ccc(C)cc1.
What is the InChIKey of oct-2-ynyl (S)-4-methylbenzenesulfinate?
The InChIKey is DDLZRBRWEBZCBP-SFHVURJKSA-N. The full InChI is InChI=1S/C15H20O2S/c1-3-4-5-6-7-8-13-17-18(16)15-11-9-14(2)10-12-15/h9-12H,3-6,13H2,1-2H3/t18-/m0/s1.
What are the key properties of oct-2-ynyl (S)-4-methylbenzenesulfinate?
oct-2-ynyl (S)-4-methylbenzenesulfinate has a molecular weight of 264.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-2-ynyl (S)-4-methylbenzenesulfinate is sourced from PubChem (CID 166449595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).