3-[bis(benzenesulfonyl)-fluoromethyl]heptanal

C20H23FO5S2 — CID 101481377

IUPAC3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
SMILESCCCCC(CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23FO5S2/c1-2-3-10-17(15-16-22)20(21,27(23,24)18-11-6-4-7-12-18)28(25,26)19-13-8-5-9-14-19/h4-9,11-14,16-17H,2-3,10,15H2,1H3
InChIKeyVENHZWRIIYLRHQ-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.95
Rot. Bonds10

About 3-[bis(benzenesulfonyl)-fluoromethyl]heptanal

3-[bis(benzenesulfonyl)-fluoromethyl]heptanal (PubChem CID 101481377) has the molecular formula C20H23FO5S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 3-[bis(benzenesulfonyl)-fluoromethyl]heptanal.

Molecular Properties

Compound Name3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
PubChem CID101481377
Molecular FormulaC20H23FO5S2
Molecular Weight426.53 g/mol
Exact Mass426.10
IUPAC Name3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
SMILESCCCCC(CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23FO5S2/c1-2-3-10-17(15-16-22)20(21,27(23,24)18-11-6-4-7-12-18)28(25,26)19-13-8-5-9-14-19/h4-9,11-14,16-17H,2-3,10,15H2,1H3
InChIKeyVENHZWRIIYLRHQ-UHFFFAOYSA-N
XLogP3.95
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
3-[Bis(benzenesulfonyl)-fluoromethyl]pentanal
CID 135070963
(E,3S)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
CID 44208037
(2R)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal
CID 71467076
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
CID 101477173
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one
CID 101477175
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
CID 135019279
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
CID 135019281
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal
CID 135060781
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal
CID 135060793
(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal
CID 135061127

Frequently Asked Questions

What is the IUPAC name of 3-[bis(benzenesulfonyl)-fluoromethyl]heptanal?
The IUPAC name of 3-[bis(benzenesulfonyl)-fluoromethyl]heptanal (CID 101481377) is 3-[bis(benzenesulfonyl)-fluoromethyl]heptanal.
What is the SMILES notation for 3-[bis(benzenesulfonyl)-fluoromethyl]heptanal?
The canonical SMILES for 3-[bis(benzenesulfonyl)-fluoromethyl]heptanal is CCCCC(CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[bis(benzenesulfonyl)-fluoromethyl]heptanal?
The InChIKey is VENHZWRIIYLRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO5S2/c1-2-3-10-17(15-16-22)20(21,27(23,24)18-11-6-4-7-12-18)28(25,26)19-13-8-5-9-14-19/h4-9,11-14,16-17H,2-3,10,15H2,1H3.
What are the key properties of 3-[bis(benzenesulfonyl)-fluoromethyl]heptanal?
3-[bis(benzenesulfonyl)-fluoromethyl]heptanal has a molecular weight of 426.53 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(benzenesulfonyl)-fluoromethyl]heptanal is sourced from PubChem (CID 101481377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).