[(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol

C16H13ClF2O4S — CID 46884828

IUPAC[(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@H]1c2c(F)ccc(F)c2OC[C@@H]1CO
InChIInChI=1S/C16H13ClF2O4S/c17-10-1-3-11(4-2-10)24(21,22)16-9(7-20)8-23-15-13(19)6-5-12(18)14(15)16/h1-6,9,16,20H,7-8H2/t9-,16+/m0/s1
InChIKeyQPOUTHQXWMNQES-XXFAHNHDSA-N
MW374.79 g/mol
LogP3.13
Rot. Bonds3

About [(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol

[(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol (PubChem CID 46884828) has the molecular formula C16H13ClF2O4S and a molecular weight of 374.79 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
PubChem CID46884828
Molecular FormulaC16H13ClF2O4S
Molecular Weight374.79 g/mol
Exact Mass374.02
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@H]1c2c(F)ccc(F)c2OC[C@@H]1CO
InChIInChI=1S/C16H13ClF2O4S/c17-10-1-3-11(4-2-10)24(21,22)16-9(7-20)8-23-15-13(19)6-5-12(18)14(15)16/h1-6,9,16,20H,7-8H2/t9-,16+/m0/s1
InChIKeyQPOUTHQXWMNQES-XXFAHNHDSA-N
XLogP3.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol (CID 46884828) is [(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol is O=S(=O)(c1ccc(Cl)cc1)[C@H]1c2c(F)ccc(F)c2OC[C@@H]1CO.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
The InChIKey is QPOUTHQXWMNQES-XXFAHNHDSA-N. The full InChI is InChI=1S/C16H13ClF2O4S/c17-10-1-3-11(4-2-10)24(21,22)16-9(7-20)8-23-15-13(19)6-5-12(18)14(15)16/h1-6,9,16,20H,7-8H2/t9-,16+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
[(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol has a molecular weight of 374.79 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol is sourced from PubChem (CID 46884828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).