(3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one

C22H26O4S — CID 135007034

IUPAC(3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one
SMILESCCCCC[C@H]1COC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H26O4S/c1-2-3-6-13-18-16-26-22(23)21(20(18)17-11-7-4-8-12-17)27(24,25)19-14-9-5-10-15-19/h4-5,7-12,14-15,18,20-21H,2-3,6,13,16H2,1H3/t18-,20+,21-/m0/s1
InChIKeyGYFTVUIAMLRAPY-TYPHKJRUSA-N
MW386.51 g/mol
LogP4.37
Rot. Bonds7

About (3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one

(3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one (PubChem CID 135007034) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is (3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one
PubChem CID135007034
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name(3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one
SMILESCCCCC[C@H]1COC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H26O4S/c1-2-3-6-13-18-16-26-22(23)21(20(18)17-11-7-4-8-12-17)27(24,25)19-14-9-5-10-15-19/h4-5,7-12,14-15,18,20-21H,2-3,6,13,16H2,1H3/t18-,20+,21-/m0/s1
InChIKeyGYFTVUIAMLRAPY-TYPHKJRUSA-N
XLogP4.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
trans-Dihydrorofecoxib
CID 44323766
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
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one?
The IUPAC name of (3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one (CID 135007034) is (3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one.
What is the SMILES notation for (3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one?
The canonical SMILES for (3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one is CCCCC[C@H]1COC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one?
The InChIKey is GYFTVUIAMLRAPY-TYPHKJRUSA-N. The full InChI is InChI=1S/C22H26O4S/c1-2-3-6-13-18-16-26-22(23)21(20(18)17-11-7-4-8-12-17)27(24,25)19-14-9-5-10-15-19/h4-5,7-12,14-15,18,20-21H,2-3,6,13,16H2,1H3/t18-,20+,21-/m0/s1.
What are the key properties of (3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one?
(3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one has a molecular weight of 386.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-(benzenesulfonyl)-5-pentyl-4-phenyloxan-2-one is sourced from PubChem (CID 135007034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).