(6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate

C10H11BrO4S — CID 175517947

IUPAC(6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cc(Br)cc2c1OCCC2
InChIInChI=1S/C10H11BrO4S/c1-16(12,13)15-9-6-8(11)5-7-3-2-4-14-10(7)9/h5-6H,2-4H2,1H3
InChIKeyZLAYJLNZUJNKMA-UHFFFAOYSA-N
MW307.16 g/mol
LogP2.11
Rot. Bonds2

About (6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate

(6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate (PubChem CID 175517947) has the molecular formula C10H11BrO4S and a molecular weight of 307.16 g/mol. Its IUPAC name is (6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate.

Molecular Properties

Compound Name(6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate
PubChem CID175517947
Molecular FormulaC10H11BrO4S
Molecular Weight307.16 g/mol
Exact Mass305.96
IUPAC Name(6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cc(Br)cc2c1OCCC2
InChIInChI=1S/C10H11BrO4S/c1-16(12,13)15-9-6-8(11)5-7-3-2-4-14-10(7)9/h5-6H,2-4H2,1H3
InChIKeyZLAYJLNZUJNKMA-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82251833
7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine
CID 59517213
methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate
CID 174301224
5-bromo-N-ethyl-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 75521928
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate
CID 102620940
6-methoxy-7,8-dinitro-3,4-dihydro-2H-chromene
CID 3886309
5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 120726639
[8-(3-methoxypropoxy)-3,4-dihydro-2H-chromen-6-yl]methanol
CID 59494852
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
3,4-dihydro-2H-chromene-6,8-diol
CID 22903786
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115830884

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate?
The IUPAC name of (6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate (CID 175517947) is (6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate.
What is the SMILES notation for (6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate?
The canonical SMILES for (6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate is CS(=O)(=O)Oc1cc(Br)cc2c1OCCC2.
What is the InChIKey of (6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate?
The InChIKey is ZLAYJLNZUJNKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4S/c1-16(12,13)15-9-6-8(11)5-7-3-2-4-14-10(7)9/h5-6H,2-4H2,1H3.
What are the key properties of (6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate?
(6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate has a molecular weight of 307.16 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate is sourced from PubChem (CID 175517947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).