2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate

C24H34O4S2 — CID 58706123

IUPAC2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate
SMILESCOc1ccc(CS[C@H](CCc2ccccc2)[C@@H](C)S(=O)(=O)OCC(C)(C)C)cc1
InChIInChI=1S/C24H34O4S2/c1-19(30(25,26)28-18-24(2,3)4)23(16-13-20-9-7-6-8-10-20)29-17-21-11-14-22(27-5)15-12-21/h6-12,14-15,19,23H,13,16-18H2,1-5H3/t19-,23-/m1/s1
InChIKeySVTFPGNWVCXBAG-AUSIDOKSSA-N
MW450.67 g/mol
LogP5.71
Rot. Bonds11

About 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate

2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate (PubChem CID 58706123) has the molecular formula C24H34O4S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate
PubChem CID58706123
Molecular FormulaC24H34O4S2
Molecular Weight450.67 g/mol
Exact Mass450.19
IUPAC Name2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate
SMILESCOc1ccc(CS[C@H](CCc2ccccc2)[C@@H](C)S(=O)(=O)OCC(C)(C)C)cc1
InChIInChI=1S/C24H34O4S2/c1-19(30(25,26)28-18-24(2,3)4)23(16-13-20-9-7-6-8-10-20)29-17-21-11-14-22(27-5)15-12-21/h6-12,14-15,19,23H,13,16-18H2,1-5H3/t19-,23-/m1/s1
InChIKeySVTFPGNWVCXBAG-AUSIDOKSSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate with MolForge

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Related Compounds

methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 68973009
(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid
CID 87445104
1-methoxy-4-[2-[1-(4-methoxyphenyl)-4-phenylbutan-2-yl]oxy-4-phenylbutyl]benzene
CID 130301426
1-tert-butyl-4-[1-(4-methoxyphenyl)-3-phenylpropyl]benzene
CID 168720165
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794244
4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794021
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
1-(4-methoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503950

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate?
The IUPAC name of 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate (CID 58706123) is 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate is COc1ccc(CS[C@H](CCc2ccccc2)[C@@H](C)S(=O)(=O)OCC(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate?
The InChIKey is SVTFPGNWVCXBAG-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H34O4S2/c1-19(30(25,26)28-18-24(2,3)4)23(16-13-20-9-7-6-8-10-20)29-17-21-11-14-22(27-5)15-12-21/h6-12,14-15,19,23H,13,16-18H2,1-5H3/t19-,23-/m1/s1.
What are the key properties of 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate?
2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate has a molecular weight of 450.67 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate is sourced from PubChem (CID 58706123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).