1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate

C11H18O5S — CID 141237586

IUPAC1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCCC(O)(O)OS(=O)(=O)C1(C)C=CC=C(C)C1
InChIInChI=1S/C11H18O5S/c1-4-11(12,13)16-17(14,15)10(3)7-5-6-9(2)8-10/h5-7,12-13H,4,8H2,1-3H3
InChIKeyXXVJNMXCKJTMHU-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.05
Rot. Bonds4

About 1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate

1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate (PubChem CID 141237586) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Name1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
PubChem CID141237586
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCCC(O)(O)OS(=O)(=O)C1(C)C=CC=C(C)C1
InChIInChI=1S/C11H18O5S/c1-4-11(12,13)16-17(14,15)10(3)7-5-6-9(2)8-10/h5-7,12-13H,4,8H2,1-3H3
InChIKeyXXVJNMXCKJTMHU-UHFFFAOYSA-N
XLogP1.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141111957
azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141478891
1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
CID 163846688
(5R)-5-[(1R)-1-chloropropyl]-1,5-dimethylcyclohexa-1,3-diene
CID 124639676
(5R)-5-[(1S)-1-chloropropyl]-1,5-dimethylcyclohexa-1,3-diene
CID 124639675
1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol
CID 174615430
5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene
CID 141443733
N-(1,5-dimethylcycloocta-2,4,7-trien-1-yl)-1,1,1-trifluoromethanesulfonamide
CID 149370449
(1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate
CID 141036052
(5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea
CID 151549279
N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide
CID 141008417
5-methyl-1-prop-1-en-2-ylcyclohexa-2,4-dien-1-ol
CID 139919540

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of 1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate (CID 141237586) is 1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for 1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for 1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate is CCC(O)(O)OS(=O)(=O)C1(C)C=CC=C(C)C1.
What is the InChIKey of 1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate?
The InChIKey is XXVJNMXCKJTMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c1-4-11(12,13)16-17(14,15)10(3)7-5-6-9(2)8-10/h5-7,12-13H,4,8H2,1-3H3.
What are the key properties of 1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate?
1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate has a molecular weight of 262.33 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 141237586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).