(4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane

C27H31NO4S — CID 91071012

IUPAC(4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane
SMILESCC.Cc1ccc(S(=O)(=O)OC(COCc2ccccc2)CC(C#N)c2ccccc2)cc1
InChIInChI=1S/C25H25NO4S.C2H6/c1-20-12-14-25(15-13-20)31(27,28)30-24(19-29-18-21-8-4-2-5-9-21)16-23(17-26)22-10-6-3-7-11-22;1-2/h2-15,23-24H,16,18-19H2,1H3;1-2H3
InChIKeyKJLXOSOBUYQULM-UHFFFAOYSA-N
MW465.62 g/mol
LogP6.01
Rot. Bonds10

About (4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane

(4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane (PubChem CID 91071012) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is (4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane.

Molecular Properties

Compound Name(4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane
PubChem CID91071012
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name(4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane
SMILESCC.Cc1ccc(S(=O)(=O)OC(COCc2ccccc2)CC(C#N)c2ccccc2)cc1
InChIInChI=1S/C25H25NO4S.C2H6/c1-20-12-14-25(15-13-20)31(27,28)30-24(19-29-18-21-8-4-2-5-9-21)16-23(17-26)22-10-6-3-7-11-22;1-2/h2-15,23-24H,16,18-19H2,1H3;1-2H3
InChIKeyKJLXOSOBUYQULM-UHFFFAOYSA-N
XLogP6.01
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

lithium [(2S)-1-(2-bromobenzene-6-id-1-yl)-3-phenylmethoxypropan-2-yl] 4-methylbenzenesulfonate
CID 155415119
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
[(2R)-1-(4-methoxyphenoxy)-4-phenylmethoxybutan-2-yl] 4-methylbenzenesulfonate
CID 102214438
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
CID 10874868
4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308
[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
CID 23238761

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane?
The IUPAC name of (4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane (CID 91071012) is (4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane.
What is the SMILES notation for (4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane?
The canonical SMILES for (4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane is CC.Cc1ccc(S(=O)(=O)OC(COCc2ccccc2)CC(C#N)c2ccccc2)cc1.
What is the InChIKey of (4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane?
The InChIKey is KJLXOSOBUYQULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S.C2H6/c1-20-12-14-25(15-13-20)31(27,28)30-24(19-29-18-21-8-4-2-5-9-21)16-23(17-26)22-10-6-3-7-11-22;1-2/h2-15,23-24H,16,18-19H2,1H3;1-2H3.
What are the key properties of (4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane?
(4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane has a molecular weight of 465.62 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-phenyl-1-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate;ethane is sourced from PubChem (CID 91071012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).