[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate

C18H24O4S — CID 101021783

IUPAC[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)O[C@@H]2CC3CC(C3(C)C)[C@@]2(C)O)cc1
InChIInChI=1S/C18H24O4S/c1-5-12-6-8-14(9-7-12)23(20,21)22-16-11-13-10-15(17(13,2)3)18(16,4)19/h5-9,13,15-16,19H,1,10-11H2,2-4H3/t13?,15?,16-,18-/m1/s1
InChIKeyNGBRMKMAFIDKHM-FDNMGUDYSA-N
MW336.45 g/mol
LogP3.22
Rot. Bonds4

About [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate

[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate (PubChem CID 101021783) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate
PubChem CID101021783
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)O[C@@H]2CC3CC(C3(C)C)[C@@]2(C)O)cc1
InChIInChI=1S/C18H24O4S/c1-5-12-6-8-14(9-7-12)23(20,21)22-16-11-13-10-15(17(13,2)3)18(16,4)19/h5-9,13,15-16,19H,1,10-11H2,2-4H3/t13?,15?,16-,18-/m1/s1
InChIKeyNGBRMKMAFIDKHM-FDNMGUDYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.22
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

[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 101021784
[(2R,3S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 102318044
bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate
CID 89027601
[4-(4-ethenylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-ethenylbenzenesulfonate
CID 18801594
(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) prop-2-enoate
CID 122518354
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate
CID 59886152
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
ethenylsulfonyl 4-ethenylbenzenesulfonate
CID 57074743
(3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate
CID 71429055
(2-adamantylideneamino) 4-ethenylbenzenesulfonate;N-(2-adamantylidene)hydroxylamine
CID 161277517
4-(4-ethenylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 176866025
N-(2,2-dimethylcyclohexyl)-4-ethenylbenzenesulfonamide
CID 59891712

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate?
The IUPAC name of [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate (CID 101021783) is [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate is C=Cc1ccc(S(=O)(=O)O[C@@H]2CC3CC(C3(C)C)[C@@]2(C)O)cc1.
What is the InChIKey of [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate?
The InChIKey is NGBRMKMAFIDKHM-FDNMGUDYSA-N. The full InChI is InChI=1S/C18H24O4S/c1-5-12-6-8-14(9-7-12)23(20,21)22-16-11-13-10-15(17(13,2)3)18(16,4)19/h5-9,13,15-16,19H,1,10-11H2,2-4H3/t13?,15?,16-,18-/m1/s1.
What are the key properties of [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate?
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate has a molecular weight of 336.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-ethenylbenzenesulfonate is sourced from PubChem (CID 101021783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).