[3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate

C18H18ClO6S- — CID 174523869

IUPAC[3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate
SMILESO=C1CCCC(=O)C1C(=O)c1ccc(CS(=O)[O-])c(OCC2CC2)c1Cl
InChIInChI=1S/C18H19ClO6S/c19-16-12(17(22)15-13(20)2-1-3-14(15)21)7-6-11(9-26(23)24)18(16)25-8-10-4-5-10/h6-7,10,15H,1-5,8-9H2,(H,23,24)/p-1
InChIKeyREYAEARXSYDPQH-UHFFFAOYSA-M
MW397.86 g/mol
LogP2.63
Rot. Bonds7

About [3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate

[3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate (PubChem CID 174523869) has the molecular formula C18H18ClO6S- and a molecular weight of 397.86 g/mol. Its IUPAC name is [3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate
PubChem CID174523869
Molecular FormulaC18H18ClO6S-
Molecular Weight397.86 g/mol
Exact Mass397.05
IUPAC Name[3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate
SMILESO=C1CCCC(=O)C1C(=O)c1ccc(CS(=O)[O-])c(OCC2CC2)c1Cl
InChIInChI=1S/C18H19ClO6S/c19-16-12(17(22)15-13(20)2-1-3-14(15)21)7-6-11(9-26(23)24)18(16)25-8-10-4-5-10/h6-7,10,15H,1-5,8-9H2,(H,23,24)/p-1
InChIKeyREYAEARXSYDPQH-UHFFFAOYSA-M
XLogP2.63
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione
CID 22609152
[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)-2-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methanesulfinic acid
CID 175264520
2-(2-chlorobenzoyl)cyclohexane-1,3-dione
CID 14301628
2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid
CID 15906663
1-[3-chloro-2-(cyclopropylmethoxy)phenyl]ethanone
CID 84689440
3,5-dichloro-2-(cyclobutylmethoxy)benzoic acid
CID 65457585
3-chloro-2-(cyclobutylmethoxy)benzoic acid
CID 112611920
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]ethanone
CID 84700906
2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione
CID 12009885
1-[3-chloro-2-(cyclobutylmethoxy)-5-methylphenyl]ethanone
CID 117384912
2-(2-methylbenzoyl)cyclohexane-1,3-dione
CID 14301714
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate?
The IUPAC name of [3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate (CID 174523869) is [3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate.
What is the SMILES notation for [3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate?
The canonical SMILES for [3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate is O=C1CCCC(=O)C1C(=O)c1ccc(CS(=O)[O-])c(OCC2CC2)c1Cl.
What is the InChIKey of [3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate?
The InChIKey is REYAEARXSYDPQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19ClO6S/c19-16-12(17(22)15-13(20)2-1-3-14(15)21)7-6-11(9-26(23)24)18(16)25-8-10-4-5-10/h6-7,10,15H,1-5,8-9H2,(H,23,24)/p-1.
What are the key properties of [3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate?
[3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate has a molecular weight of 397.86 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(cyclopropylmethoxy)-4-(2,6-dioxocyclohexanecarbonyl)phenyl]methanesulfinate is sourced from PubChem (CID 174523869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).