1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile

C31H31NO7S2 — CID 123305757

IUPAC1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile
SMILESC#CCC(O)C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.C#CCC(O)C(c1cccc(C#N)c1)S(C)(=O)=O
InChIInChI=1S/C18H18O4S.C13H13NO3S/c1-3-7-17(19)18(14-10-12-15(22-2)13-11-14)23(20,21)16-8-5-4-6-9-16;1-3-5-12(15)13(18(2,16)17)11-7-4-6-10(8-11)9-14/h1,4-6,8-13,17-19H,7H2,2H3;1,4,6-8,12-13,15H,5H2,2H3
InChIKeyLSFYJWZTBKYYSR-UHFFFAOYSA-N
MW593.72 g/mol
LogP3.62
Rot. Bonds10

About 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile

1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile (PubChem CID 123305757) has the molecular formula C31H31NO7S2 and a molecular weight of 593.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile
PubChem CID123305757
Molecular FormulaC31H31NO7S2
Molecular Weight593.72 g/mol
Exact Mass593.15
IUPAC Name1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile
SMILESC#CCC(O)C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.C#CCC(O)C(c1cccc(C#N)c1)S(C)(=O)=O
InChIInChI=1S/C18H18O4S.C13H13NO3S/c1-3-7-17(19)18(14-10-12-15(22-2)13-11-14)23(20,21)16-8-5-4-6-9-16;1-3-5-12(15)13(18(2,16)17)11-7-4-6-10(8-11)9-14/h1,4-6,8-13,17-19H,7H2,2H3;1,4,6-8,12-13,15H,5H2,2H3
InChIKeyLSFYJWZTBKYYSR-UHFFFAOYSA-N
XLogP3.62
TPSA141.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(benzenesulfonyl)-3-ethyl-2-hydroxypent-4-ynyl]benzonitrile
CID 89119053
3-[1-(4-methoxyphenyl)ethyl]benzonitrile
CID 173090876
3-[benzenesulfonyl(methylsulfanyl)methyl]benzonitrile
CID 10968696
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
CID 115481149
1,1-bis(4-methoxyphenyl)pent-4-yn-2-ol
CID 88896998
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile
CID 10991107
3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
CID 81367263
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 69330564
3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 154775247
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile?
The IUPAC name of 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile (CID 123305757) is 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile is C#CCC(O)C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.C#CCC(O)C(c1cccc(C#N)c1)S(C)(=O)=O.
What is the InChIKey of 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile?
The InChIKey is LSFYJWZTBKYYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S.C13H13NO3S/c1-3-7-17(19)18(14-10-12-15(22-2)13-11-14)23(20,21)16-8-5-4-6-9-16;1-3-5-12(15)13(18(2,16)17)11-7-4-6-10(8-11)9-14/h1,4-6,8-13,17-19H,7H2,2H3;1,4,6-8,12-13,15H,5H2,2H3.
What are the key properties of 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile?
1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile has a molecular weight of 593.72 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile is sourced from PubChem (CID 123305757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).