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

C15H20O5S — CID 135010533

IUPACmethyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](S(=O)(=O)c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C15H20O5S/c1-20-15(17)13-9-7-12(8-10-14(13)16)21(18,19)11-5-3-2-4-6-11/h2-6,12-14,16H,7-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyVCVBKVMZIZDWFV-MJBXVCDLSA-N
MW312.39 g/mol
LogP1.55
Rot. Bonds3

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

methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate (PubChem CID 135010533) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate
PubChem CID135010533
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Namemethyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](S(=O)(=O)c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C15H20O5S/c1-20-15(17)13-9-7-12(8-10-14(13)16)21(18,19)11-5-3-2-4-6-11/h2-6,12-14,16H,7-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyVCVBKVMZIZDWFV-MJBXVCDLSA-N
XLogP1.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.55
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-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
6-Methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid
CID 167254412
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate
CID 10524449
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
4-(Benzenesulfonyl)-5-(2-methylpropyl)oxolan-2-one
CID 13865190

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate?
The IUPAC name of methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate (CID 135010533) is methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](S(=O)(=O)c2ccccc2)CC[C@@H]1O.
What is the InChIKey of methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate?
The InChIKey is VCVBKVMZIZDWFV-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H20O5S/c1-20-15(17)13-9-7-12(8-10-14(13)16)21(18,19)11-5-3-2-4-6-11/h2-6,12-14,16H,7-10H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate?
methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5S)-5-(benzenesulfonyl)-2-hydroxycycloheptane-1-carboxylate is sourced from PubChem (CID 135010533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).