methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate

C19H28O5S — CID 135010588

IUPACmethyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate
SMILESCCCC[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CC[C@H](C(=O)OC)[C@H]1O
InChIInChI=1S/C19H28O5S/c1-3-4-8-14-13-16(11-12-17(18(14)20)19(21)24-2)25(22,23)15-9-6-5-7-10-15/h5-7,9-10,14,16-18,20H,3-4,8,11-13H2,1-2H3/t14-,16+,17+,18+/m1/s1
InChIKeyMGJOYSNTKZSWHG-UBDQQSCGSA-N
MW368.50 g/mol
LogP2.97
Rot. Bonds6

About methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate

methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate (PubChem CID 135010588) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate
PubChem CID135010588
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Namemethyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate
SMILESCCCC[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CC[C@H](C(=O)OC)[C@H]1O
InChIInChI=1S/C19H28O5S/c1-3-4-8-14-13-16(11-12-17(18(14)20)19(21)24-2)25(22,23)15-9-6-5-7-10-15/h5-7,9-10,14,16-18,20H,3-4,8,11-13H2,1-2H3/t14-,16+,17+,18+/m1/s1
InChIKeyMGJOYSNTKZSWHG-UBDQQSCGSA-N
XLogP2.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
2-[2-[2-(Benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836110
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate (CID 135010588) is methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate is CCCC[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CC[C@H](C(=O)OC)[C@H]1O.
What is the InChIKey of methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate?
The InChIKey is MGJOYSNTKZSWHG-UBDQQSCGSA-N. The full InChI is InChI=1S/C19H28O5S/c1-3-4-8-14-13-16(11-12-17(18(14)20)19(21)24-2)25(22,23)15-9-6-5-7-10-15/h5-7,9-10,14,16-18,20H,3-4,8,11-13H2,1-2H3/t14-,16+,17+,18+/m1/s1.
What are the key properties of methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate?
methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate is sourced from PubChem (CID 135010588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).