methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate

C21H20O4S — CID 134886807

IUPACmethyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)C([C@H]1C=CC=C[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20O4S/c1-25-21(22)20(26(23,24)17-12-6-3-7-13-17)19-15-9-8-14-18(19)16-10-4-2-5-11-16/h2-15,18-20H,1H3/t18-,19-,20?/m0/s1
InChIKeyPSOXSQJRCAIDMI-NFBCFJMWSA-N
MW368.45 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate

methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate (PubChem CID 134886807) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate
PubChem CID134886807
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Namemethyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)C([C@H]1C=CC=C[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20O4S/c1-25-21(22)20(26(23,24)17-12-6-3-7-13-17)19-15-9-8-14-18(19)16-10-4-2-5-11-16/h2-15,18-20H,1H3/t18-,19-,20?/m0/s1
InChIKeyPSOXSQJRCAIDMI-NFBCFJMWSA-N
XLogP3.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Sulindac sulfone methyl ester
CID 9952140
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
(+/-)-2-[2-(Biphenyl-4-sulfonyl)phenyl]propionic Acid
CID 44479702
6-(4-Benzylphenyl)sulfonylhexanoic acid
CID 15667472
trans-Dihydrorofecoxib
CID 44323766
2-[3-(Benzenesulfonyl)phenyl]propanoic acid
CID 44427691
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
sodium (4R,5S)-6-hydroxy-5-(4-methylsulfonylphenyl)-4-phenylhexanoate
CID 44323818
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate?
The IUPAC name of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate (CID 134886807) is methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate is COC(=O)C([C@H]1C=CC=C[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate?
The InChIKey is PSOXSQJRCAIDMI-NFBCFJMWSA-N. The full InChI is InChI=1S/C21H20O4S/c1-25-21(22)20(26(23,24)17-12-6-3-7-13-17)19-15-9-8-14-18(19)16-10-4-2-5-11-16/h2-15,18-20H,1H3/t18-,19-,20?/m0/s1.
What are the key properties of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate?
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate has a molecular weight of 368.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]acetate is sourced from PubChem (CID 134886807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).