[(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate

C18H27ClO5S — CID 86628872

IUPAC[(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate
SMILESC=C[C@H](OCc1ccc(OC)cc1)C(C)(C)COS(=O)(=O)CCCCl
InChIInChI=1S/C18H27ClO5S/c1-5-17(23-13-15-7-9-16(22-4)10-8-15)18(2,3)14-24-25(20,21)12-6-11-19/h5,7-10,17H,1,6,11-14H2,2-4H3/t17-/m0/s1
InChIKeyMLTWKJDOOPHRHW-KRWDZBQOSA-N
MW390.93 g/mol
LogP3.77
Rot. Bonds12

About [(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate

[(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate (PubChem CID 86628872) has the molecular formula C18H27ClO5S and a molecular weight of 390.93 g/mol. Its IUPAC name is [(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate.

Molecular Properties

Compound Name[(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate
PubChem CID86628872
Molecular FormulaC18H27ClO5S
Molecular Weight390.93 g/mol
Exact Mass390.13
IUPAC Name[(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate
SMILESC=C[C@H](OCc1ccc(OC)cc1)C(C)(C)COS(=O)(=O)CCCCl
InChIInChI=1S/C18H27ClO5S/c1-5-17(23-13-15-7-9-16(22-4)10-8-15)18(2,3)14-24-25(20,21)12-6-11-19/h5,7-10,17H,1,6,11-14H2,2-4H3/t17-/m0/s1
InChIKeyMLTWKJDOOPHRHW-KRWDZBQOSA-N
XLogP3.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3S)-4,4-dimethylpent-1-en-3-yl]oxymethyl]-4-methoxybenzene
CID 173117366
(2E,5S)-5-[(4-methoxyphenyl)methoxy]-4,4-dimethylhepta-2,6-dien-1-ol
CID 10869554
3-[5-[(3R)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl]-1,3-dioxoisoindol-2-yl]propane-1-sulfonic acid
CID 91425084
(1S)-1-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-en-1-ol
CID 140533860
(5R)-5-[(4-methoxyphenyl)methoxy]hept-6-enal
CID 71665399
1-[[bis[(4-methoxyphenyl)methoxy]methoxy-[(4-methoxyphenyl)methoxy]methoxy]methyl]-4-methoxybenzene
CID 66849270
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(NE,S)-N-[(2S)-4-chloro-2-[(4-methoxyphenyl)methoxy]butylidene]-2-methylpropane-2-sulfinamide
CID 46845709
(2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one
CID 134982160
1-(2,6-dimethyloct-7-en-2-yloxymethyl)-4-methoxybenzene
CID 123339155
(4-methoxyphenyl)methyl 4-ethenylbenzenesulfonate
CID 86126985

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate?
The IUPAC name of [(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate (CID 86628872) is [(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate.
What is the SMILES notation for [(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate?
The canonical SMILES for [(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate is C=C[C@H](OCc1ccc(OC)cc1)C(C)(C)COS(=O)(=O)CCCCl.
What is the InChIKey of [(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate?
The InChIKey is MLTWKJDOOPHRHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27ClO5S/c1-5-17(23-13-15-7-9-16(22-4)10-8-15)18(2,3)14-24-25(20,21)12-6-11-19/h5,7-10,17H,1,6,11-14H2,2-4H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate?
[(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate has a molecular weight of 390.93 g/mol, XLogP of 3.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate is sourced from PubChem (CID 86628872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).