2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid

C12H20O4S — CID 162690579

IUPAC2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid
SMILESC=C(C)[C@@H]1CCC(C)=C(C(CO)S(=O)(=O)O)C1
InChIInChI=1S/C12H20O4S/c1-8(2)10-5-4-9(3)11(6-10)12(7-13)17(14,15)16/h10,12-13H,1,4-7H2,2-3H3,(H,14,15,16)/t10-,12?/m1/s1
InChIKeyPTJDLNLTTFQMIZ-RWANSRKNSA-N
MW260.35 g/mol
LogP1.93
Rot. Bonds4

About 2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid

2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid (PubChem CID 162690579) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid
PubChem CID162690579
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid
SMILESC=C(C)[C@@H]1CCC(C)=C(C(CO)S(=O)(=O)O)C1
InChIInChI=1S/C12H20O4S/c1-8(2)10-5-4-9(3)11(6-10)12(7-13)17(14,15)16/h10,12-13H,1,4-7H2,2-3H3,(H,14,15,16)/t10-,12?/m1/s1
InChIKeyPTJDLNLTTFQMIZ-RWANSRKNSA-N
XLogP1.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-Octene-1-sulfonic acid, 1-hydroxy-3,7-dimethyl-, sodium salt (1:1)
CID 23695312
1-Hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid
CID 103392
CID 170844802
CID 170844802
(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061914
(3R,6R,7S,8aR)-3,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10105347
1-Hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid
CID 20227016
2-Ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid
CID 90971612
Azane;1-hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid
CID 173415915
Sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid
CID 175357894
(3R,6R,7S,8aS)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061915
(3R,6R,7S,8aS)-3,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10331505
(3S,6S,7R,8aS)-6-methyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10978218

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid?
The IUPAC name of 2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid (CID 162690579) is 2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid is C=C(C)[C@@H]1CCC(C)=C(C(CO)S(=O)(=O)O)C1.
What is the InChIKey of 2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid?
The InChIKey is PTJDLNLTTFQMIZ-RWANSRKNSA-N. The full InChI is InChI=1S/C12H20O4S/c1-8(2)10-5-4-9(3)11(6-10)12(7-13)17(14,15)16/h10,12-13H,1,4-7H2,2-3H3,(H,14,15,16)/t10-,12?/m1/s1.
What are the key properties of 2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid?
2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid has a molecular weight of 260.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]ethanesulfonic acid is sourced from PubChem (CID 162690579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).