1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid

C19H26O7S — CID 87568752

IUPAC1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid
SMILESCC(C1CCCCC1)(C1CO[C@H](C(=O)OCc2ccccc2)O1)S(=O)(=O)O
InChIInChI=1S/C19H26O7S/c1-19(27(21,22)23,15-10-6-3-7-11-15)16-13-25-18(26-16)17(20)24-12-14-8-4-2-5-9-14/h2,4-5,8-9,15-16,18H,3,6-7,10-13H2,1H3,(H,21,22,23)/t16?,18-,19?/m0/s1
InChIKeyWNSDEXKEUKLGAY-AVAKVYKDSA-N
MW398.48 g/mol
LogP2.70
Rot. Bonds6

About 1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid

1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid (PubChem CID 87568752) has the molecular formula C19H26O7S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid
PubChem CID87568752
Molecular FormulaC19H26O7S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Name1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid
SMILESCC(C1CCCCC1)(C1CO[C@H](C(=O)OCc2ccccc2)O1)S(=O)(=O)O
InChIInChI=1S/C19H26O7S/c1-19(27(21,22)23,15-10-6-3-7-11-15)16-13-25-18(26-16)17(20)24-12-14-8-4-2-5-9-14/h2,4-5,8-9,15-16,18H,3,6-7,10-13H2,1H3,(H,21,22,23)/t16?,18-,19?/m0/s1
InChIKeyWNSDEXKEUKLGAY-AVAKVYKDSA-N
XLogP2.70
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.70
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 1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid?
The IUPAC name of 1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid (CID 87568752) is 1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid.
What is the SMILES notation for 1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid?
The canonical SMILES for 1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid is CC(C1CCCCC1)(C1CO[C@H](C(=O)OCc2ccccc2)O1)S(=O)(=O)O.
What is the InChIKey of 1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid?
The InChIKey is WNSDEXKEUKLGAY-AVAKVYKDSA-N. The full InChI is InChI=1S/C19H26O7S/c1-19(27(21,22)23,15-10-6-3-7-11-15)16-13-25-18(26-16)17(20)24-12-14-8-4-2-5-9-14/h2,4-5,8-9,15-16,18H,3,6-7,10-13H2,1H3,(H,21,22,23)/t16?,18-,19?/m0/s1.
What are the key properties of 1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid?
1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid has a molecular weight of 398.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[(2S)-2-phenylmethoxycarbonyl-1,3-dioxolan-4-yl]ethanesulfonic acid is sourced from PubChem (CID 87568752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).