(2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal

C23H21FO5S2 — CID 102104460

IUPAC(2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal
SMILESC[C@](C=O)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H21FO5S2/c1-23(17-25,18-12-14-19(24)15-13-18)16-22(30(26,27)20-8-4-2-5-9-20)31(28,29)21-10-6-3-7-11-21/h2-15,17,22H,16H2,1H3/t23-/m1/s1
InChIKeyJWHFDLLQZRVXHZ-HSZRJFAPSA-N
MW460.55 g/mol
LogP3.95
Rot. Bonds8

About (2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal

(2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal (PubChem CID 102104460) has the molecular formula C23H21FO5S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal.

Molecular Properties

Compound Name(2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal
PubChem CID102104460
Molecular FormulaC23H21FO5S2
Molecular Weight460.55 g/mol
Exact Mass460.08
IUPAC Name(2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal
SMILESC[C@](C=O)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H21FO5S2/c1-23(17-25,18-12-14-19(24)15-13-18)16-22(30(26,27)20-8-4-2-5-9-20)31(28,29)21-10-6-3-7-11-21/h2-15,17,22H,16H2,1H3/t23-/m1/s1
InChIKeyJWHFDLLQZRVXHZ-HSZRJFAPSA-N
XLogP3.95
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
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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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal?
The IUPAC name of (2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal (CID 102104460) is (2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal.
What is the SMILES notation for (2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal?
The canonical SMILES for (2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal is C[C@](C=O)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal?
The InChIKey is JWHFDLLQZRVXHZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21FO5S2/c1-23(17-25,18-12-14-19(24)15-13-18)16-22(30(26,27)20-8-4-2-5-9-20)31(28,29)21-10-6-3-7-11-21/h2-15,17,22H,16H2,1H3/t23-/m1/s1.
What are the key properties of (2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal?
(2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal has a molecular weight of 460.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal is sourced from PubChem (CID 102104460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).