(3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol

C18H19BrO5S — CID 67946380

IUPAC(3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol
SMILESCOc1ccccc1S(=O)(=O)c1ccc2c(c1)[C@@H](O)[C@H](Br)C(C)(C)O2
InChIInChI=1S/C18H19BrO5S/c1-18(2)17(19)16(20)12-10-11(8-9-13(12)24-18)25(21,22)15-7-5-4-6-14(15)23-3/h4-10,16-17,20H,1-3H3/t16-,17+/m1/s1
InChIKeyTYKUVEUBESXSSI-SJORKVTESA-N
MW427.32 g/mol
LogP3.50
Rot. Bonds3

About (3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol

(3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol (PubChem CID 67946380) has the molecular formula C18H19BrO5S and a molecular weight of 427.32 g/mol. Its IUPAC name is (3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol
PubChem CID67946380
Molecular FormulaC18H19BrO5S
Molecular Weight427.32 g/mol
Exact Mass426.01
IUPAC Name(3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol
SMILESCOc1ccccc1S(=O)(=O)c1ccc2c(c1)[C@@H](O)[C@H](Br)C(C)(C)O2
InChIInChI=1S/C18H19BrO5S/c1-18(2)17(19)16(20)12-10-11(8-9-13(12)24-18)25(21,22)15-7-5-4-6-14(15)23-3/h4-10,16-17,20H,1-3H3/t16-,17+/m1/s1
InChIKeyTYKUVEUBESXSSI-SJORKVTESA-N
XLogP3.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The IUPAC name of (3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol (CID 67946380) is (3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for (3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol is COc1ccccc1S(=O)(=O)c1ccc2c(c1)[C@@H](O)[C@H](Br)C(C)(C)O2.
What is the InChIKey of (3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The InChIKey is TYKUVEUBESXSSI-SJORKVTESA-N. The full InChI is InChI=1S/C18H19BrO5S/c1-18(2)17(19)16(20)12-10-11(8-9-13(12)24-18)25(21,22)15-7-5-4-6-14(15)23-3/h4-10,16-17,20H,1-3H3/t16-,17+/m1/s1.
What are the key properties of (3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol?
(3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol has a molecular weight of 427.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-bromo-6-(2-methoxyphenyl)sulfonyl-2,2-dimethyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 67946380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).