(6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane

C19H22O4S — CID 134878859

IUPAC(6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane
SMILESO=S(=O)(c1ccccc1)C1CCC[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C19H22O4S/c20-24(21,18-11-5-2-6-12-18)19-13-7-10-17(23-19)15-22-14-16-8-3-1-4-9-16/h1-6,8-9,11-12,17,19H,7,10,13-15H2/t17-,19?/m0/s1
InChIKeyTUMLXHCFKHZEIT-KKFHFHRHSA-N
MW346.45 g/mol
LogP3.57
Rot. Bonds6

About (6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane

(6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane (PubChem CID 134878859) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane
PubChem CID134878859
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name(6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane
SMILESO=S(=O)(c1ccccc1)C1CCC[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C19H22O4S/c20-24(21,18-11-5-2-6-12-18)19-13-7-10-17(23-19)15-22-14-16-8-3-1-4-9-16/h1-6,8-9,11-12,17,19H,7,10,13-15H2/t17-,19?/m0/s1
InChIKeyTUMLXHCFKHZEIT-KKFHFHRHSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
US8815951, Epoxide Hydrolase Inhibitor 4
CID 86766822
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
2-(Benzenesulfonyl)-3-(4-fluorophenyl)oxirane
CID 73345888

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane (CID 134878859) is (6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane is O=S(=O)(c1ccccc1)C1CCC[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane?
The InChIKey is TUMLXHCFKHZEIT-KKFHFHRHSA-N. The full InChI is InChI=1S/C19H22O4S/c20-24(21,18-11-5-2-6-12-18)19-13-7-10-17(23-19)15-22-14-16-8-3-1-4-9-16/h1-6,8-9,11-12,17,19H,7,10,13-15H2/t17-,19?/m0/s1.
What are the key properties of (6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane?
(6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane has a molecular weight of 346.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 134878859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).