heptan-3-yl benzenesulfonate

C13H20O3S — CID 89440387

IUPACheptan-3-yl benzenesulfonate
SMILESCCCCC(CC)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O3S/c1-3-5-9-12(4-2)16-17(14,15)13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3
InChIKeyMRVJEDUVSCUWJH-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.36
Rot. Bonds7

About heptan-3-yl benzenesulfonate

heptan-3-yl benzenesulfonate (PubChem CID 89440387) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is heptan-3-yl benzenesulfonate.

Molecular Properties

Compound Nameheptan-3-yl benzenesulfonate
PubChem CID89440387
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Nameheptan-3-yl benzenesulfonate
SMILESCCCCC(CC)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O3S/c1-3-5-9-12(4-2)16-17(14,15)13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3
InChIKeyMRVJEDUVSCUWJH-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 158715542
CID 158715542
decan-5-yl benzenesulfonate
CID 174435902
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
pentan-2-yl benzenesulfonate
CID 89440209
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate
CID 10948667
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927

Frequently Asked Questions

What is the IUPAC name of heptan-3-yl benzenesulfonate?
The IUPAC name of heptan-3-yl benzenesulfonate (CID 89440387) is heptan-3-yl benzenesulfonate.
What is the SMILES notation for heptan-3-yl benzenesulfonate?
The canonical SMILES for heptan-3-yl benzenesulfonate is CCCCC(CC)OS(=O)(=O)c1ccccc1.
What is the InChIKey of heptan-3-yl benzenesulfonate?
The InChIKey is MRVJEDUVSCUWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-3-5-9-12(4-2)16-17(14,15)13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3.
What are the key properties of heptan-3-yl benzenesulfonate?
heptan-3-yl benzenesulfonate has a molecular weight of 256.37 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-yl benzenesulfonate is sourced from PubChem (CID 89440387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).