3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride

C9H11ClO4S — CID 174945642

IUPAC3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1cccc2c1OCCC2
InChIInChI=1S/C9H10O4S.ClH/c10-14(11,12)8-5-1-3-7-4-2-6-13-9(7)8;/h1,3,5H,2,4,6H2,(H,10,11,12);1H
InChIKeyZWRVFWXHHPMWLX-UHFFFAOYSA-N
MW250.70 g/mol
LogP1.68
Rot. Bonds1

About 3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride

3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride (PubChem CID 174945642) has the molecular formula C9H11ClO4S and a molecular weight of 250.70 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride
PubChem CID174945642
Molecular FormulaC9H11ClO4S
Molecular Weight250.70 g/mol
Exact Mass250.01
IUPAC Name3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1cccc2c1OCCC2
InChIInChI=1S/C9H10O4S.ClH/c10-14(11,12)8-5-1-3-7-4-2-6-13-9(7)8;/h1,3,5H,2,4,6H2,(H,10,11,12);1H
InChIKeyZWRVFWXHHPMWLX-UHFFFAOYSA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
cis-(1R,2S)-2-cyclopropyl-N-(3,4-dihydro-2H-chromen-8-ylsulfonyl)cyclopropane-1-carboxamide
CID 146146428
3,4-dihydro-2H-chromene-8-thiol
CID 123990330
(2S)-2-amino-N-(3,4-dihydro-2H-chromen-8-ylsulfonyl)-4-methylpentanamide
CID 122490834
N-(3,4-dihydro-2H-chromen-8-yl)hydroxylamine
CID 57275899
tris(3,4-dihydro-2H-chromen-8-yl)phosphane
CID 87299813
2-(3,4-dihydro-2H-chromen-8-ylsulfonylamino)-3-pyridin-4-ylpropanoic acid
CID 138004479
N-[2-(1,2-oxazol-4-yl)ethyl]-3,4-dihydro-2H-chromene-8-sulfonamide
CID 138018110
2-amino-1-(3,4-dihydro-2H-chromen-8-yl)-2-methylbutan-1-one
CID 114747981
1-[4-(3,4-dihydro-2H-chromen-8-yl)phenyl]ethanone
CID 114746496
3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid
CID 86612270
8-(2-methylpropyl)-3,4-dihydro-2H-chromene
CID 160635539

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride?
The IUPAC name of 3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride (CID 174945642) is 3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride.
What is the SMILES notation for 3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride?
The canonical SMILES for 3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride is Cl.O=S(=O)(O)c1cccc2c1OCCC2.
What is the InChIKey of 3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride?
The InChIKey is ZWRVFWXHHPMWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S.ClH/c10-14(11,12)8-5-1-3-7-4-2-6-13-9(7)8;/h1,3,5H,2,4,6H2,(H,10,11,12);1H.
What are the key properties of 3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride?
3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride has a molecular weight of 250.70 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride is sourced from PubChem (CID 174945642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).