methyl 7-(benzenesulfonyl)hept-2-ynoate

C14H16O4S — CID 71392401

IUPACmethyl 7-(benzenesulfonyl)hept-2-ynoate
SMILESCOC(=O)C#CCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c1-18-14(15)11-7-2-3-8-12-19(16,17)13-9-5-4-6-10-13/h4-6,9-10H,2-3,8,12H2,1H3
InChIKeyDGRFAJYLJWLENS-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.81
Rot. Bonds5

About methyl 7-(benzenesulfonyl)hept-2-ynoate

methyl 7-(benzenesulfonyl)hept-2-ynoate (PubChem CID 71392401) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 7-(benzenesulfonyl)hept-2-ynoate.

Molecular Properties

Compound Namemethyl 7-(benzenesulfonyl)hept-2-ynoate
PubChem CID71392401
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Namemethyl 7-(benzenesulfonyl)hept-2-ynoate
SMILESCOC(=O)C#CCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c1-18-14(15)11-7-2-3-8-12-19(16,17)13-9-5-4-6-10-13/h4-6,9-10H,2-3,8,12H2,1H3
InChIKeyDGRFAJYLJWLENS-UHFFFAOYSA-N
XLogP1.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-(benzenesulfonyl)heptanoic acid
CID 70396928
methyl 2,5-bis(benzenesulfonyl)pentanoate
CID 57236804
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
CID 57373064
4-bromobutylsulfonylbenzene
CID 11482789
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115
6-(benzenesulfonyl)hexan-3-ol
CID 106808103
oct-2-ynylsulfonylbenzene
CID 10729374
zinc methyl 6-iodohex-2-ynoate
CID 18347959
5-(benzenesulfonyl)pentanal
CID 14120174
N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide
CID 141152994
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205

Frequently Asked Questions

What is the IUPAC name of methyl 7-(benzenesulfonyl)hept-2-ynoate?
The IUPAC name of methyl 7-(benzenesulfonyl)hept-2-ynoate (CID 71392401) is methyl 7-(benzenesulfonyl)hept-2-ynoate.
What is the SMILES notation for methyl 7-(benzenesulfonyl)hept-2-ynoate?
The canonical SMILES for methyl 7-(benzenesulfonyl)hept-2-ynoate is COC(=O)C#CCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 7-(benzenesulfonyl)hept-2-ynoate?
The InChIKey is DGRFAJYLJWLENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-18-14(15)11-7-2-3-8-12-19(16,17)13-9-5-4-6-10-13/h4-6,9-10H,2-3,8,12H2,1H3.
What are the key properties of methyl 7-(benzenesulfonyl)hept-2-ynoate?
methyl 7-(benzenesulfonyl)hept-2-ynoate has a molecular weight of 280.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(benzenesulfonyl)hept-2-ynoate is sourced from PubChem (CID 71392401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).