[(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol

C9H16O5S2 — CID 54270052

IUPAC[(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol
SMILESCS(=O)(=O)[C@@H]1CC(CO)=CC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C9H16O5S2/c1-15(11,12)8-4-3-7(6-10)5-9(8)16(2,13)14/h3,8-10H,4-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyRJMJCXZSRQEVEG-DTWKUNHWSA-N
MW268.36 g/mol
LogP-0.47
Rot. Bonds3

About [(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol

[(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol (PubChem CID 54270052) has the molecular formula C9H16O5S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol.

Molecular Properties

Compound Name[(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol
PubChem CID54270052
Molecular FormulaC9H16O5S2
Molecular Weight268.36 g/mol
Exact Mass268.04
IUPAC Name[(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol
SMILESCS(=O)(=O)[C@@H]1CC(CO)=CC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C9H16O5S2/c1-15(11,12)8-4-3-7(6-10)5-9(8)16(2,13)14/h3,8-10H,4-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyRJMJCXZSRQEVEG-DTWKUNHWSA-N
XLogP-0.47
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol?
The IUPAC name of [(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol (CID 54270052) is [(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol.
What is the SMILES notation for [(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol?
The canonical SMILES for [(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol is CS(=O)(=O)[C@@H]1CC(CO)=CC[C@@H]1S(C)(=O)=O.
What is the InChIKey of [(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol?
The InChIKey is RJMJCXZSRQEVEG-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16O5S2/c1-15(11,12)8-4-3-7(6-10)5-9(8)16(2,13)14/h3,8-10H,4-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of [(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol?
[(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol has a molecular weight of 268.36 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4,5-bis(methylsulfonyl)cyclohexen-1-yl]methanol is sourced from PubChem (CID 54270052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).