(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal

C19H21FO5S2 — CID 135060793

IUPAC(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal
SMILESCCC[C@H](CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21FO5S2/c1-2-9-16(14-15-21)19(20,26(22,23)17-10-5-3-6-11-17)27(24,25)18-12-7-4-8-13-18/h3-8,10-13,15-16H,2,9,14H2,1H3/t16-/m1/s1
InChIKeyULDPHVCCERSZOK-MRXNPFEDSA-N
MW412.50 g/mol
LogP3.56
Rot. Bonds9

About (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal

(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal (PubChem CID 135060793) has the molecular formula C19H21FO5S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal.

Molecular Properties

Compound Name(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal
PubChem CID135060793
Molecular FormulaC19H21FO5S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal
SMILESCCC[C@H](CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21FO5S2/c1-2-9-16(14-15-21)19(20,26(22,23)17-10-5-3-6-11-17)27(24,25)18-12-7-4-8-13-18/h3-8,10-13,15-16H,2,9,14H2,1H3/t16-/m1/s1
InChIKeyULDPHVCCERSZOK-MRXNPFEDSA-N
XLogP3.56
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.56
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

3-[Bis(benzenesulfonyl)-fluoromethyl]pentanal
CID 135070963
(E,3S)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
CID 44208037
(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
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal
CID 135060781
(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal
CID 135061127
4-[Bis(benzenesulfonyl)-fluoromethyl]hexan-2-one
CID 135070601
3-[Bis(benzenesulfonyl)-fluoromethyl]cycloheptan-1-one
CID 135070602
(E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
CID 135070953
4,4-Bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal
CID 135070962
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal
CID 138972116

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal?
The IUPAC name of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal (CID 135060793) is (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal.
What is the SMILES notation for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal?
The canonical SMILES for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal is CCC[C@H](CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal?
The InChIKey is ULDPHVCCERSZOK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21FO5S2/c1-2-9-16(14-15-21)19(20,26(22,23)17-10-5-3-6-11-17)27(24,25)18-12-7-4-8-13-18/h3-8,10-13,15-16H,2,9,14H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal?
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal has a molecular weight of 412.50 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal is sourced from PubChem (CID 135060793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).