2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid

C39H46O5S — CID 145126302

IUPAC2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid
SMILESCC(c1ccccc1)c1cc(C(C)c2ccccc2)c(OC(C)(C)CCOC(C)(C)S(=O)(=O)O)c2c1CCC2c1ccccc1
InChIInChI=1S/C39H46O5S/c1-27(29-16-10-7-11-17-29)34-26-35(28(2)30-18-12-8-13-19-30)37(36-32(22-23-33(34)36)31-20-14-9-15-21-31)44-38(3,4)24-25-43-39(5,6)45(40,41)42/h7-21,26-28,32H,22-25H2,1-6H3,(H,40,41,42)
InChIKeyKRPCJFXNJJLGFZ-UHFFFAOYSA-N
MW626.86 g/mol
LogP9.26
Rot. Bonds12

About 2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid

2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid (PubChem CID 145126302) has the molecular formula C39H46O5S and a molecular weight of 626.86 g/mol. Its IUPAC name is 2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid.

Molecular Properties

Compound Name2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid
PubChem CID145126302
Molecular FormulaC39H46O5S
Molecular Weight626.86 g/mol
Exact Mass626.31
IUPAC Name2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid
SMILESCC(c1ccccc1)c1cc(C(C)c2ccccc2)c(OC(C)(C)CCOC(C)(C)S(=O)(=O)O)c2c1CCC2c1ccccc1
InChIInChI=1S/C39H46O5S/c1-27(29-16-10-7-11-17-29)34-26-35(28(2)30-18-12-8-13-19-30)37(36-32(22-23-33(34)36)31-20-14-9-15-21-31)44-38(3,4)24-25-43-39(5,6)45(40,41)42/h7-21,26-28,32H,22-25H2,1-6H3,(H,40,41,42)
InChIKeyKRPCJFXNJJLGFZ-UHFFFAOYSA-N
XLogP9.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.86
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one
CID 174319383
2-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-1,3,5-tris(1-phenylethyl)benzene
CID 130350859
[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 121306738
2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl hydrogen sulfate
CID 153310754
2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate
CID 153310753
[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-phenylmethanol
CID 110908629
2-[2-(3-methylbutoxy)propan-2-yl]-1,3,5-tris(1-phenylethyl)benzene
CID 91087300
1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol
CID 138553566
2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid
CID 54384791
2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene
CID 68867034
4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid
CID 19033725
2-[2,4,6-tris(1-phenylethyl)phenoxy]ethyl dihydrogen phosphate
CID 22978799

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid?
The IUPAC name of 2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid (CID 145126302) is 2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid.
What is the SMILES notation for 2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid?
The canonical SMILES for 2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid is CC(c1ccccc1)c1cc(C(C)c2ccccc2)c(OC(C)(C)CCOC(C)(C)S(=O)(=O)O)c2c1CCC2c1ccccc1.
What is the InChIKey of 2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid?
The InChIKey is KRPCJFXNJJLGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O5S/c1-27(29-16-10-7-11-17-29)34-26-35(28(2)30-18-12-8-13-19-30)37(36-32(22-23-33(34)36)31-20-14-9-15-21-31)44-38(3,4)24-25-43-39(5,6)45(40,41)42/h7-21,26-28,32H,22-25H2,1-6H3,(H,40,41,42).
What are the key properties of 2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid?
2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid has a molecular weight of 626.86 g/mol, XLogP of 9.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-3-[[3-phenyl-5,7-bis(1-phenylethyl)-2,3-dihydro-1H-inden-4-yl]oxy]butoxy]propane-2-sulfonic acid is sourced from PubChem (CID 145126302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).