1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol

C20H28F2O5S — CID 134252732

IUPAC1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
SMILESCCC(O)([C@H]1OC(C)(C)O[C@@]1(C)C=C(C)C)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28F2O5S/c1-7-19(23,16-18(6,13-14(2)3)27-17(4,5)26-16)20(21,22)28(24,25)15-11-9-8-10-12-15/h8-13,16,23H,7H2,1-6H3/t16-,18-,19?/m0/s1
InChIKeyVHQAPQWFABGZTF-SPIBDARASA-N
MW418.50 g/mol
LogP4.07
Rot. Bonds6

About 1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol

1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol (PubChem CID 134252732) has the molecular formula C20H28F2O5S and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
PubChem CID134252732
Molecular FormulaC20H28F2O5S
Molecular Weight418.50 g/mol
Exact Mass418.16
IUPAC Name1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
SMILESCCC(O)([C@H]1OC(C)(C)O[C@@]1(C)C=C(C)C)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28F2O5S/c1-7-19(23,16-18(6,13-14(2)3)27-17(4,5)26-16)20(21,22)28(24,25)15-11-9-8-10-12-15/h8-13,16,23H,7H2,1-6H3/t16-,18-,19?/m0/s1
InChIKeyVHQAPQWFABGZTF-SPIBDARASA-N
XLogP4.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol (CID 134252732) is 1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol is CCC(O)([C@H]1OC(C)(C)O[C@@]1(C)C=C(C)C)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol?
The InChIKey is VHQAPQWFABGZTF-SPIBDARASA-N. The full InChI is InChI=1S/C20H28F2O5S/c1-7-19(23,16-18(6,13-14(2)3)27-17(4,5)26-16)20(21,22)28(24,25)15-11-9-8-10-12-15/h8-13,16,23H,7H2,1-6H3/t16-,18-,19?/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol?
1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol has a molecular weight of 418.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol is sourced from PubChem (CID 134252732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).