2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde

C17H17NO4S — CID 53220672

IUPAC2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde
SMILESO=Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC3)c2)cc1O
InChIInChI=1S/C17H17NO4S/c19-12-15-7-6-14(11-17(15)20)13-4-3-5-16(10-13)23(21,22)18-8-1-2-9-18/h3-7,10-12,20H,1-2,8-9H2
InChIKeySBBXVPUOFRVVRJ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.66
Rot. Bonds4

About 2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde

2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde (PubChem CID 53220672) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde
PubChem CID53220672
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde
SMILESO=Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC3)c2)cc1O
InChIInChI=1S/C17H17NO4S/c19-12-15-7-6-14(11-17(15)20)13-4-3-5-16(10-13)23(21,22)18-8-1-2-9-18/h3-7,10-12,20H,1-2,8-9H2
InChIKeySBBXVPUOFRVVRJ-UHFFFAOYSA-N
XLogP2.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228934
3-(3-pyrrolidin-1-ylsulfonylphenyl)phenol
CID 53218745
2-hydroxy-5-(4-piperidin-1-ylsulfonylphenyl)benzaldehyde
CID 53220683
2-(3-pyrrolidin-1-ylsulfonylphenyl)pyridin-3-ol
CID 53218283
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 18801888
2-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 2408760
1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
3-methyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-9H-pyrido[2,3-b]indole-8-carbaldehyde
CID 147733826
2-chloro-4-(4-piperidin-1-ylsulfonylphenyl)phenol
CID 53221589
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
N-(3-piperidin-1-ylsulfonylphenyl)formamide
CID 168654481
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde?
The IUPAC name of 2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde (CID 53220672) is 2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde.
What is the SMILES notation for 2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde?
The canonical SMILES for 2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde is O=Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC3)c2)cc1O.
What is the InChIKey of 2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde?
The InChIKey is SBBXVPUOFRVVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-12-15-7-6-14(11-17(15)20)13-4-3-5-16(10-13)23(21,22)18-8-1-2-9-18/h3-7,10-12,20H,1-2,8-9H2.
What are the key properties of 2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde?
2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde has a molecular weight of 331.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde is sourced from PubChem (CID 53220672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).