(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal

C19H22O5S2 — CID 11703900

IUPAC(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal
SMILESCC(C)[C@H](C=O)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O5S2/c1-15(2)16(14-20)13-19(25(21,22)17-9-5-3-6-10-17)26(23,24)18-11-7-4-8-12-18/h3-12,14-16,19H,13H2,1-2H3/t16-/m0/s1
InChIKeyXXLAQXQOERAAKV-INIZCTEOSA-N
MW394.51 g/mol
LogP3.12
Rot. Bonds8

About (2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal

(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal (PubChem CID 11703900) has the molecular formula C19H22O5S2 and a molecular weight of 394.51 g/mol. Its IUPAC name is (2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal.

Molecular Properties

Compound Name(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal
PubChem CID11703900
Molecular FormulaC19H22O5S2
Molecular Weight394.51 g/mol
Exact Mass394.09
IUPAC Name(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal
SMILESCC(C)[C@H](C=O)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O5S2/c1-15(2)16(14-20)13-19(25(21,22)17-9-5-3-6-10-17)26(23,24)18-11-7-4-8-12-18/h3-12,14-16,19H,13H2,1-2H3/t16-/m0/s1
InChIKeyXXLAQXQOERAAKV-INIZCTEOSA-N
XLogP3.12
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.12
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 (2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal?
The IUPAC name of (2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal (CID 11703900) is (2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal.
What is the SMILES notation for (2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal?
The canonical SMILES for (2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal is CC(C)[C@H](C=O)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal?
The InChIKey is XXLAQXQOERAAKV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22O5S2/c1-15(2)16(14-20)13-19(25(21,22)17-9-5-3-6-10-17)26(23,24)18-11-7-4-8-12-18/h3-12,14-16,19H,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal?
(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal has a molecular weight of 394.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal is sourced from PubChem (CID 11703900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).