(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde

C17H20O3S — CID 133083313

IUPAC(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde
SMILESC=C1C(C=O)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O3S/c1-13-9-10-15(11-18)14(2)17(13,3)12-21(19,20)16-7-5-4-6-8-16/h4-8,10-11,13H,2,9,12H2,1,3H3/t13-,17+/m1/s1
InChIKeyCHLZKBOKQFJSBI-DYVFJYSZSA-N
MW304.41 g/mol
LogP3.19
Rot. Bonds4

About (4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde

(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde (PubChem CID 133083313) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde
PubChem CID133083313
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde
SMILESC=C1C(C=O)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O3S/c1-13-9-10-15(11-18)14(2)17(13,3)12-21(19,20)16-7-5-4-6-8-16/h4-8,10-11,13H,2,9,12H2,1,3H3/t13-,17+/m1/s1
InChIKeyCHLZKBOKQFJSBI-DYVFJYSZSA-N
XLogP3.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.19
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

4-(Methylsulfonyl)benzaldehyde
CID 220376
2-Methylsulfonylbenzaldehyde
CID 220377
5,5,8a-Trimethyl-1-[(phenylsulfinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarbaldehyde
CID 817081
2-(Phenylsulfonylmethyl)benzaldehyde
CID 11345986
3-(Methylsulfonyl)benzaldehyde
CID 13596602
2-(Tert-butylsulfonyl)benzaldehyde
CID 769996
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butanal
CID 138972116
4-[2-(4-Tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde
CID 154714010
(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal
CID 11703900
3-(Benzenesulfonyl)-3-phenylpropanal
CID 87307816
2-(Benzenesulfonyl)-3-phenylpropanal
CID 87307817
2-(4-Methylphenyl)sulfonyl-3-phenylpropanal
CID 87308632

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde?
The IUPAC name of (4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde (CID 133083313) is (4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde?
The canonical SMILES for (4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde is C=C1C(C=O)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde?
The InChIKey is CHLZKBOKQFJSBI-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H20O3S/c1-13-9-10-15(11-18)14(2)17(13,3)12-21(19,20)16-7-5-4-6-8-16/h4-8,10-11,13H,2,9,12H2,1,3H3/t13-,17+/m1/s1.
What are the key properties of (4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde?
(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde has a molecular weight of 304.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexene-1-carbaldehyde is sourced from PubChem (CID 133083313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).