(3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride

C12H14ClFO3S — CID 98088993

IUPAC(3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride
SMILESO=S(=O)(Cl)[C@@H]1CCOC[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C12H14ClFO3S/c13-18(15,16)12-5-6-17-8-10(12)7-9-1-3-11(14)4-2-9/h1-4,10,12H,5-8H2/t10-,12+/m0/s1
InChIKeyMDCLWKOMCSSHAW-CMPLNLGQSA-N
MW292.76 g/mol
LogP2.34
Rot. Bonds3

About (3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride

(3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride (PubChem CID 98088993) has the molecular formula C12H14ClFO3S and a molecular weight of 292.76 g/mol. Its IUPAC name is (3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride.

Molecular Properties

Compound Name(3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride
PubChem CID98088993
Molecular FormulaC12H14ClFO3S
Molecular Weight292.76 g/mol
Exact Mass292.03
IUPAC Name(3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride
SMILESO=S(=O)(Cl)[C@@H]1CCOC[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C12H14ClFO3S/c13-18(15,16)12-5-6-17-8-10(12)7-9-1-3-11(14)4-2-9/h1-4,10,12H,5-8H2/t10-,12+/m0/s1
InChIKeyMDCLWKOMCSSHAW-CMPLNLGQSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride?
The IUPAC name of (3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride (CID 98088993) is (3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride.
What is the SMILES notation for (3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride?
The canonical SMILES for (3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride is O=S(=O)(Cl)[C@@H]1CCOC[C@@H]1Cc1ccc(F)cc1.
What is the InChIKey of (3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride?
The InChIKey is MDCLWKOMCSSHAW-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H14ClFO3S/c13-18(15,16)12-5-6-17-8-10(12)7-9-1-3-11(14)4-2-9/h1-4,10,12H,5-8H2/t10-,12+/m0/s1.
What are the key properties of (3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride?
(3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride has a molecular weight of 292.76 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride is sourced from PubChem (CID 98088993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).