(1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde

C16H13FO3S — CID 124675771

IUPAC(1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde
SMILESO=C[C@@H]1[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13FO3S/c17-12-8-6-11(7-9-12)15-14(10-18)16(15)21(19,20)13-4-2-1-3-5-13/h1-10,14-16H/t14-,15-,16-/m1/s1
InChIKeyIUWALDZCOLQEAC-BZUAXINKSA-N
MW304.34 g/mol
LogP2.58
Rot. Bonds4

About (1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde

(1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde (PubChem CID 124675771) has the molecular formula C16H13FO3S and a molecular weight of 304.34 g/mol. Its IUPAC name is (1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde
PubChem CID124675771
Molecular FormulaC16H13FO3S
Molecular Weight304.34 g/mol
Exact Mass304.06
IUPAC Name(1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde
SMILESO=C[C@@H]1[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13FO3S/c17-12-8-6-11(7-9-12)15-14(10-18)16(15)21(19,20)13-4-2-1-3-5-13/h1-10,14-16H/t14-,15-,16-/m1/s1
InChIKeyIUWALDZCOLQEAC-BZUAXINKSA-N
XLogP2.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde
CID 129413121
(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124745711
(1S,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde
CID 124748534
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 124858670
(1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
CID 124745935
2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbaldehyde
CID 102569752
2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbaldehyde
CID 102571010
[(1R,2S,3R)-2-(benzenesulfonyl)-3-phenylcyclopropyl]methanol
CID 99722754
(1R,2R,3S)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124858605
(1R,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124858604
[2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102570681
2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 102569327

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde?
The IUPAC name of (1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde (CID 124675771) is (1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for (1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde is O=C[C@@H]1[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde?
The InChIKey is IUWALDZCOLQEAC-BZUAXINKSA-N. The full InChI is InChI=1S/C16H13FO3S/c17-12-8-6-11(7-9-12)15-14(10-18)16(15)21(19,20)13-4-2-1-3-5-13/h1-10,14-16H/t14-,15-,16-/m1/s1.
What are the key properties of (1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde?
(1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde has a molecular weight of 304.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 124675771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).