(1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol

C20H24O4S — CID 11810530

IUPAC(1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol
SMILESCC1(C)[C@H](CS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H24O4S/c1-20(2)17(14-25(22,23)16-11-7-4-8-12-16)18(21)19(20)24-13-15-9-5-3-6-10-15/h3-12,17-19,21H,13-14H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyCXIZDHIQRBZPMB-QRVBRYPASA-N
MW360.47 g/mol
LogP3.06
Rot. Bonds6

About (1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol

(1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol (PubChem CID 11810530) has the molecular formula C20H24O4S and a molecular weight of 360.47 g/mol. Its IUPAC name is (1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol.

Molecular Properties

Compound Name(1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol
PubChem CID11810530
Molecular FormulaC20H24O4S
Molecular Weight360.47 g/mol
Exact Mass360.14
IUPAC Name(1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol
SMILESCC1(C)[C@H](CS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H24O4S/c1-20(2)17(14-25(22,23)16-11-7-4-8-12-16)18(21)19(20)24-13-15-9-5-3-6-10-15/h3-12,17-19,21H,13-14H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyCXIZDHIQRBZPMB-QRVBRYPASA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol?
The IUPAC name of (1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol (CID 11810530) is (1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol.
What is the SMILES notation for (1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol?
The canonical SMILES for (1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol is CC1(C)[C@H](CS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol?
The InChIKey is CXIZDHIQRBZPMB-QRVBRYPASA-N. The full InChI is InChI=1S/C20H24O4S/c1-20(2)17(14-25(22,23)16-11-7-4-8-12-16)18(21)19(20)24-13-15-9-5-3-6-10-15/h3-12,17-19,21H,13-14H2,1-2H3/t17-,18-,19+/m1/s1.
What are the key properties of (1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol?
(1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol has a molecular weight of 360.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol is sourced from PubChem (CID 11810530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).