2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride

C9H8Cl2F2O4S — CID 174946769

IUPAC2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1cccc2c1OC(Cl)CC2(F)F
InChIInChI=1S/C9H7ClF2O4S.ClH/c10-7-4-9(11,12)5-2-1-3-6(8(5)16-7)17(13,14)15;/h1-3,7H,4H2,(H,13,14,15);1H
InChIKeyAYXXWZTYIGVCRV-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.79
Rot. Bonds1

About 2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride

2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride (PubChem CID 174946769) has the molecular formula C9H8Cl2F2O4S and a molecular weight of 321.13 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride
PubChem CID174946769
Molecular FormulaC9H8Cl2F2O4S
Molecular Weight321.13 g/mol
Exact Mass319.95
IUPAC Name2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1cccc2c1OC(Cl)CC2(F)F
InChIInChI=1S/C9H7ClF2O4S.ClH/c10-7-4-9(11,12)5-2-1-3-6(8(5)16-7)17(13,14)15;/h1-3,7H,4H2,(H,13,14,15);1H
InChIKeyAYXXWZTYIGVCRV-UHFFFAOYSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-2H-1-benzopyran-8-sulfonyl chloride
CID 45594303
2-(difluoromethyl)-3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride
CID 165664763
8-hydroxysulfanyl-3,4-dihydro-2H-chromene
CID 57105823
5-Chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonyl chloride
CID 132203079
2-Chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonyl chloride
CID 150080588
2-(trifluoromethyl)-3,4-dihydro-2H-chromene-8-sulfonamide
CID 155434237
4-Ethoxy-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride
CID 174921514
[2-Chloro-8-chlorosulfonyl-4-(trifluoromethyl)-2,3-dihydrochromen-4-yl] acetate
CID 175246752
4,4,7-Trifluoro-2,3-dihydrochromene-8-sulfonyl chloride
CID 176205307
2-[2-(12-Chlorododecyl)phenoxy]benzenesulfonic acid
CID 56843189
6-fluoro-3,4-dihydro-2H-chromene-8-sulfonyl chloride
CID 84707284
2-(difluoromethyl)-3,4-dihydro-2H-chromene-6-sulfinic acid
CID 156797156

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride?
The IUPAC name of 2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride (CID 174946769) is 2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride.
What is the SMILES notation for 2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride?
The canonical SMILES for 2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride is Cl.O=S(=O)(O)c1cccc2c1OC(Cl)CC2(F)F.
What is the InChIKey of 2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride?
The InChIKey is AYXXWZTYIGVCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O4S.ClH/c10-7-4-9(11,12)5-2-1-3-6(8(5)16-7)17(13,14)15;/h1-3,7H,4H2,(H,13,14,15);1H.
What are the key properties of 2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride?
2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride has a molecular weight of 321.13 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-difluoro-2,3-dihydrochromene-8-sulfonic acid;hydrochloride is sourced from PubChem (CID 174946769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).