[(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate

C21H32O5S — CID 10739542

IUPAC[(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2C[C@@H](C3(C)OCCO3)CC[C@H]2C)cc1
InChIInChI=1S/C21H32O5S/c1-15-5-9-19(10-6-15)27(22,23)26-14-17(3)20-13-18(8-7-16(20)2)21(4)24-11-12-25-21/h5-6,9-10,16-18,20H,7-8,11-14H2,1-4H3/t16-,17-,18+,20+/m1/s1
InChIKeySWYIIGLGQLBTFM-XSYGEPLQSA-N
MW396.55 g/mol
LogP4.15
Rot. Bonds6

About [(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate (PubChem CID 10739542) has the molecular formula C21H32O5S and a molecular weight of 396.55 g/mol. Its IUPAC name is [(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate
PubChem CID10739542
Molecular FormulaC21H32O5S
Molecular Weight396.55 g/mol
Exact Mass396.20
IUPAC Name[(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2C[C@@H](C3(C)OCCO3)CC[C@H]2C)cc1
InChIInChI=1S/C21H32O5S/c1-15-5-9-19(10-6-15)27(22,23)26-14-17(3)20-13-18(8-7-16(20)2)21(4)24-11-12-25-21/h5-6,9-10,16-18,20H,7-8,11-14H2,1-4H3/t16-,17-,18+,20+/m1/s1
InChIKeySWYIIGLGQLBTFM-XSYGEPLQSA-N
XLogP4.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate (CID 10739542) is [(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2C[C@@H](C3(C)OCCO3)CC[C@H]2C)cc1.
What is the InChIKey of [(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate?
The InChIKey is SWYIIGLGQLBTFM-XSYGEPLQSA-N. The full InChI is InChI=1S/C21H32O5S/c1-15-5-9-19(10-6-15)27(22,23)26-14-17(3)20-13-18(8-7-16(20)2)21(4)24-11-12-25-21/h5-6,9-10,16-18,20H,7-8,11-14H2,1-4H3/t16-,17-,18+,20+/m1/s1.
What are the key properties of [(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate has a molecular weight of 396.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10739542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).