trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate

C19H26O6S — CID 58032832

IUPACtrans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O6S/c1-5-24-18(21)15-11-14(15)16(12-17(20)25-19(2,3)4)26(22,23)13-9-7-6-8-10-13/h6-10,14-16H,5,11-12H2,1-4H3/t14-,15-,16?/m0/s1
InChIKeyPGJYEXOCBYIDID-KSCSMHSMSA-N
MW382.48 g/mol
LogP2.76
Rot. Bonds7

About trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate (PubChem CID 58032832) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate
PubChem CID58032832
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Nametrans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O6S/c1-5-24-18(21)15-11-14(15)16(12-17(20)25-19(2,3)4)26(22,23)13-9-7-6-8-10-13/h6-10,14-16H,5,11-12H2,1-4H3/t14-,15-,16?/m0/s1
InChIKeyPGJYEXOCBYIDID-KSCSMHSMSA-N
XLogP2.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(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
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate (CID 58032832) is trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1C(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate?
The InChIKey is PGJYEXOCBYIDID-KSCSMHSMSA-N. The full InChI is InChI=1S/C19H26O6S/c1-5-24-18(21)15-11-14(15)16(12-17(20)25-19(2,3)4)26(22,23)13-9-7-6-8-10-13/h6-10,14-16H,5,11-12H2,1-4H3/t14-,15-,16?/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58032832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).