2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid

C19H26O7S — CID 87568754

IUPAC2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid
SMILESO=C(OCc1ccccc1)[C@H]1CCC(C2OCCO2)C[C@@H]1CCS(=O)(=O)O
InChIInChI=1S/C19H26O7S/c20-18(26-13-14-4-2-1-3-5-14)17-7-6-16(19-24-9-10-25-19)12-15(17)8-11-27(21,22)23/h1-5,15-17,19H,6-13H2,(H,21,22,23)/t15-,16?,17-/m0/s1
InChIKeyLCXLUTXKPVIHTC-QRFGZVGRSA-N
MW398.48 g/mol
LogP2.41
Rot. Bonds7

About 2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid

2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid (PubChem CID 87568754) has the molecular formula C19H26O7S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid
PubChem CID87568754
Molecular FormulaC19H26O7S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Name2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid
SMILESO=C(OCc1ccccc1)[C@H]1CCC(C2OCCO2)C[C@@H]1CCS(=O)(=O)O
InChIInChI=1S/C19H26O7S/c20-18(26-13-14-4-2-1-3-5-14)17-7-6-16(19-24-9-10-25-19)12-15(17)8-11-27(21,22)23/h1-5,15-17,19H,6-13H2,(H,21,22,23)/t15-,16?,17-/m0/s1
InChIKeyLCXLUTXKPVIHTC-QRFGZVGRSA-N
XLogP2.41
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid?
The IUPAC name of 2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid (CID 87568754) is 2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid.
What is the SMILES notation for 2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid?
The canonical SMILES for 2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid is O=C(OCc1ccccc1)[C@H]1CCC(C2OCCO2)C[C@@H]1CCS(=O)(=O)O.
What is the InChIKey of 2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid?
The InChIKey is LCXLUTXKPVIHTC-QRFGZVGRSA-N. The full InChI is InChI=1S/C19H26O7S/c20-18(26-13-14-4-2-1-3-5-14)17-7-6-16(19-24-9-10-25-19)12-15(17)8-11-27(21,22)23/h1-5,15-17,19H,6-13H2,(H,21,22,23)/t15-,16?,17-/m0/s1.
What are the key properties of 2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid?
2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid has a molecular weight of 398.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-5-(1,3-dioxolan-2-yl)-2-phenylmethoxycarbonylcyclohexyl]ethanesulfonic acid is sourced from PubChem (CID 87568754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).