[(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate

C27H46O4S — CID 57116779

IUPAC[(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2O[C@H]2[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)cc1
InChIInChI=1S/C27H46O4S/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-24(6)26-27(30-26)31-32(28,29)25-18-16-23(5)17-19-25/h16-22,24,26-27H,7-15H2,1-6H3/t21-,22-,24+,26+,27?/m1/s1
InChIKeyIMFMQUBCCRGALC-YDTBXHROSA-N
MW466.73 g/mol
LogP7.50
Rot. Bonds16

About [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate

[(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate (PubChem CID 57116779) has the molecular formula C27H46O4S and a molecular weight of 466.73 g/mol. Its IUPAC name is [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate
PubChem CID57116779
Molecular FormulaC27H46O4S
Molecular Weight466.73 g/mol
Exact Mass466.31
IUPAC Name[(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2O[C@H]2[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)cc1
InChIInChI=1S/C27H46O4S/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-24(6)26-27(30-26)31-32(28,29)25-18-16-23(5)17-19-25/h16-22,24,26-27H,7-15H2,1-6H3/t21-,22-,24+,26+,27?/m1/s1
InChIKeyIMFMQUBCCRGALC-YDTBXHROSA-N
XLogP7.50
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.73
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene
CID 70500415
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
[(3R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 125034244
[(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 45044216
[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 21140217
[(1S,3R,5S,8S,9S,10S,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 99600579
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
[(3S,8S,9S,10S,13R,14S,17R)-10-formyl-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 22296447
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 175164102

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate (CID 57116779) is [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2O[C@H]2[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)cc1.
What is the InChIKey of [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate?
The InChIKey is IMFMQUBCCRGALC-YDTBXHROSA-N. The full InChI is InChI=1S/C27H46O4S/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-24(6)26-27(30-26)31-32(28,29)25-18-16-23(5)17-19-25/h16-22,24,26-27H,7-15H2,1-6H3/t21-,22-,24+,26+,27?/m1/s1.
What are the key properties of [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate?
[(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate has a molecular weight of 466.73 g/mol, XLogP of 7.50, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2S,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxiran-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57116779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).