[(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate

C13H15ClO4S — CID 87415206

IUPAC[(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCC=C(Cl)[C@H]2O)cc1
InChIInChI=1S/C13H15ClO4S/c1-9-5-7-10(8-6-9)19(16,17)18-12-4-2-3-11(14)13(12)15/h3,5-8,12-13,15H,2,4H2,1H3/t12-,13+/m0/s1
InChIKeyWPDHURPZSYPSDU-QWHCGFSZSA-N
MW302.78 g/mol
LogP2.35
Rot. Bonds3

About [(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate

[(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate (PubChem CID 87415206) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is [(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate
PubChem CID87415206
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Name[(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCC=C(Cl)[C@H]2O)cc1
InChIInChI=1S/C13H15ClO4S/c1-9-5-7-10(8-6-9)19(16,17)18-12-4-2-3-11(14)13(12)15/h3,5-8,12-13,15H,2,4H2,1H3/t12-,13+/m0/s1
InChIKeyWPDHURPZSYPSDU-QWHCGFSZSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 102511250

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate (CID 87415206) is [(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CCC=C(Cl)[C@H]2O)cc1.
What is the InChIKey of [(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate?
The InChIKey is WPDHURPZSYPSDU-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H15ClO4S/c1-9-5-7-10(8-6-9)19(16,17)18-12-4-2-3-11(14)13(12)15/h3,5-8,12-13,15H,2,4H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate?
[(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate has a molecular weight of 302.78 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87415206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).